From SLAC National Accelerator Lab: “Capturing the behavior of single-atom catalysts on the move”

From SLAC National Accelerator Lab

April 23, 2019
Glennda Chui

A new study precisely controlled the attachment of platinum atoms (white balls) to a titanium dioxide surface (latticework of red and blue balls). It found that their positions varied from being deeply embedded in the surface (lower left) to standing almost free of the surface (upper right). This change in position affected the atoms’ ability to catalyze a chemical reaction that converts carbon monoxide to carbon dioxide (upper right). (Greg Stewart, SLAC National Accelerator Laboratory)

Scientists are excited by the prospect of stripping catalysts down to single atoms. Attached by the millions to a supporting surface, they could offer the ultimate in speed and specificity.

Now researchers have taken an important step toward understanding single-atom catalysts by deliberately tweaking how they’re attached to the surfaces that support them – in this case the surfaces of nanoparticles. They attached one platinum atom to each nanoparticle and observed how changing the chemistry of the particle’s surface and the nature of the attachment affected how keen the atom was to catalyze reactions.

Key experiments for the study took place at the Department of Energy’s SLAC National Accelerator Laboratory, and the results were reported in Nature Materials yesterday.

“We believe this is the first time the reactivity of a metallic single-atom catalyst has been traced to a specific way of attaching it to a particular supporting structure. This study is also unique in systematically controlling that attachment,” said Simon R. Bare, a distinguished staff scientist at SLAC’s Stanford Synchrotron Radiation Lightsource (SSRL) and a co-author of the study.

SLAC/SSRL

“This is an important scientific breakthrough, and understanding on a fundamental level how the structure relates to the reactivity will ultimately allow us to design catalysts to be much more efficient. There is a huge number of people working on this problem.”

Harsh treatment, good results

Bare and other SLAC scientists were part of a previous study at SSRL [Nature Catalysis] that found that individual iridium atoms could catalyze a particular reaction up to 25 times more efficiently than the iridium nanoparticles used today, which contain 50 to 100 atoms.

This latest study was led by Associate Professor Phillip Christopher of the University of California, Santa Barbara. It looked at individual atoms of platinum that were attached to separate nanoparticles of titanium dioxide in his lab. While this approach would probably not be practical in a chemical plant or in your car’s catalytic converter, it did give the research team exquisitely fine control of where the atoms were placed and of the environment immediately around them, Bare said.

Researchers gave the nanoparticles chemical treatments – either harsh or mild – and used SSRL’s X-rays to observe how those treatments changed where and how the platinum atoms attached to the surface.

Meanwhile, scientists at the University of California, Irvine directly observed the attachments and positions of the platinum atoms with electron microscopes, and researchers at UC-Santa Barbara measured how active the platinum atoms were in catalyzing reactions.

Breaking through the surface

A platinum atom has six binding sites where it can hook up with other atoms. In untreated nanoparticles, the atoms were buried in the surface and firmly bound to six oxygen atoms each; they had no free binding sites that could grab other atoms and start a catalytic reaction.

In mildly treated particles, the platinum atoms emerged from the surface and were bound to just four oxygen atoms apiece, leaving them two free binding sites and the potential for more catalytic activity.

And in harshly treated particles, the atoms clung to the surface by only two bonds, leaving four binding sites free. When the researchers tested the ability of the variously treated nanoparticles to catalyze a reaction where carbon monoxide combines with oxygen to form carbon dioxide – the same reaction that takes place in a car’s catalytic converter – this one came out on top, Bare said, with five times greater activity than the others.

“While this study shows the importance of understanding the dynamic nature of catalysts,” Christopher said, “the next challenge will be to translate the findings to industrially relevant systems.”

SSRL is a DOE Office of Science user facility. The changing positions of the platinum atoms on the particle surfaces were imaged and observed with transmission electron microscopy using state-of-the-art facilities recently established at the Irvine Materials Research Institute (IMRI) at UC-Irvine. Detailed experimental insights obtained in the study were correlated with predictions made by theorists at the University of Milano-Bicocca in Italy.

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SLAC/LCLS

SLAC/LCLS II projected view

SLAC is a multi-program laboratory exploring frontier questions in photon science, astrophysics, particle physics and accelerator research. Located in Menlo Park, California, SLAC is operated by Stanford University for the DOE’s Office of Science.

From SLAC National Accelerator Lab: “SLAC’s high-speed ‘electron camera’ films molecular movie in HD”

From SLAC National Accelerator Lab

April 15, 2019

Manuel Gnida
mgnida@slac.stanford.edu
(650) 926-2632

This illustration shows snapshots of the light-triggered transition of the ring-shaped 1,3-cyclohexadiene (CHD) molecule (background) to its stretched-out 1,3,5-hexatriene (HT) form (foreground). The snapshots were taken with SLAC’s high-speed “electron camera” – an instrument for ultrafast electron diffraction (UED). (Greg Stewart/SLAC National Accelerator Laboratory)

With an extremely fast “electron camera” at the Department of Energy’s SLAC National Accelerator Laboratory, researchers have made the first high-definition “movie” of ring-shaped molecules breaking open in response to light. The results could further our understanding of similar reactions with vital roles in chemistry, such as the production of vitamin D in our bodies.

Visualization of a molecular movie made with SLAC’s electron camera, in which researchers have captured in atomic detail how a ring-shaped molecule opens up in the first 800 millionths of a billionth of a second after being hit by a laser flash. Ring-opening reactions like this one play important roles in chemistry, such as the light-driven synthesis of vitamin D in our bodies. (Thomas Wolf/PULSE Institute)

A previous molecular movie of the same reaction, produced with SLAC’s Linac Coherent Light Source (LCLS) X-ray laser, for the first time recorded the large structural changes during the reaction.

This video describes how the Linac Coherent Light Source, an X-ray free-electron laser at SLAC National Accelerator Laboratory, provided the first direct measurements of how a ring-shaped gas molecule unravels in the millionths of a billionth of a second after it is split open by light. The measurements were compiled in sequence to form the basis for computer animations showing molecular motion. (SLAC National Accelerator Laboratory)

Now, making use of the lab’s ultrafast electron diffraction (UED) instrument, these new results provide high-resolution details – showing, for instance, how a bond in the ring breaks and atoms jiggle around for extended periods of time.

August 5, 2015- With SLAC’s new apparatus for ultrafast electron diffraction – one of the world’s fastest “electron cameras” – researchers can study motions in materials that take place in less than 100 quadrillionths of a second. A pulsed electron beam is created by shining laser pulses on a metal photocathode. The beam gets accelerated by a radiofrequency field and focused by a magnetic lens. Then it travels through a sample and scatters off the sample’s atomic nuclei and electrons, creating a diffraction image on a detector. Changes in these diffraction images over time are used to reconstruct ultrafast motions of the sample’s interior structure. (SLAC National Accelerator Laboratory)

“The details of this ring-opening reaction have now been settled,” said Thomas Wolf, a scientist at the Stanford Pulse Institute of SLAC and Stanford University and leader of the research team. “The fact that we can now directly measure changes in bond distances during chemical reactions allows us to ask new questions about fundamental processes stimulated by light.”

SLAC scientist Mike Minitti, who was involved in both studies, said, “The results demonstrate how our unique instruments for studying ultrafast processes complement each other. Where LCLS excels in capturing snapshots with extremely fast shutter speeds of only a few femtoseconds, or millionths of a billionth of a second, UED cranks up the spatial resolution of these snapshots. This is a great result, and the studies validate one another’s findings, which is important when making use of entirely new measurement tools.”

LCLS Director Mike Dunne said, “We’re now making SLAC’s UED instrument available to the broad scientific community, in addition to enhancing the extraordinary capabilities of LCLS by doubling its energy reach and transforming its repetition rate. The combination of both tools uniquely positions us to enable the best possible studies of fundamental processes on ultrasmall and ultrafast scales.”

The team reported their results today in Nature Chemistry.

Molecular movie in HD

This particular reaction has been studied many times before: When a ring-shaped molecule called 1,3-cyclohexadiene (CHD) absorbs light, a bond breaks and the molecule unfolds to form the almost linear molecule known as 1,3,5-hexatriene (HT). The process is a textbook example of ring-opening reactions and serves as a simplified model for studying light-driven processes during vitamin D synthesis.

In 2015, researchers studied the reaction with LCLS, which resulted in the first detailed molecular movie of its kind and revealed how the molecule changed from a ring to a cigar-like shape after it was struck by a laser flash. The snapshots, which initially had limited spatial resolution, were brought further into focus through computer simulations.

Researchers created the first atomic-resolution movie of the ring-opening reaction of 1,3-cyclohexadiene (CHD) with an “electron camera” called UED. Bottom: The UED electron beam accurately measures the distances between pairs of atoms in the CHD molecule as the reaction proceeds. The distance between each pair is represented by a colored line in the graph. Variations in the distances as the molecule changes shape represent the molecular movie. Top: Visualization of the molecular structure corresponding to the distance distribution measured at about 380 femtoseconds into the reaction (dashed line at bottom). (David Sanchez/Stanford University)

The new study used UED – a technique in which researchers send an electron beam with high energy, measured in millions of electronvolts (MeV), through a sample – to precisely measure distances between pairs of atoms.

Taking snapshots of these distances at different intervals after an initial laser flash and tracking how they change allows scientists to create a stop-motion movie of the light-induced structural changes in the sample.

The electron beam also produces strong signals for very dilute samples, such as the CHD gas used in the study, said SLAC scientist Xijie Wang, director of the MeV-UED instrument.

SLAC Megaelectronvolt Ultrasfast Electron Diffraction Instrument: MeV-UED

“This allowed us to follow the ring-opening reaction over much longer periods of time than before.”

Surprising details

The new data revealed several surprising details about the reaction.

They showed that the movements of the atoms accelerated as the CHD ring broke, helping the molecules rid themselves of excess energy and accelerating their transition to the stretched-out HT form.

The movie also captured how the two ends of the HT molecule jiggled around as the molecules became more and more linear. These rotational motions went on for at least a picosecond, or a trillionth of a second.

“I would have never thought these motions would last that long,” Wolf said. “It demonstrates that the reaction doesn’t end with the ring opening itself and that there is much more long-lasting motion in light-induced processes than previously thought.”

A method with potential

The scientists also used their experimental data to validate a newly developed computational approach for including the motions of atomic nuclei in simulations of chemical processes.

“UED provided us with data that have the high spatial resolution needed to test these methods,” said Stanford chemistry professor and PULSE researcher Todd Martinez, whose group led the computational analysis. “This paper is the most direct test of our methods, and our results are in excellent agreement with the experiment.”

In addition to advancing the predictive power of computer simulations, the results will help deepen our understanding of life’s fundamental chemical reactions, Wolf said: “We’re very hopeful our method will pave the way for studies of more complex molecules that are even closer to the ones used in life processes.”

Other research institutions involved in this study were the University of York, UK; University of Nebraska-Lincoln; University of Potsdam, Germany; University of Edinburgh, UK; and Brown University. Large parts of this work were financially supported by the DOE Office of Science. SLAC’s MeV-UED instrument is part of LCLS, a DOE Office of Science user facility.

See the full article here .

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SLAC/LCLS

SLAC/LCLS II projected view

SLAC is a multi-program laboratory exploring frontier questions in photon science, astrophysics, particle physics and accelerator research. Located in Menlo Park, California, SLAC is operated by Stanford University for the DOE’s Office of Science.

From Brookhaven National Lab: “NETL Develops an Improved Process for Creating Building Blocks for $200 Billion Per Year Chemical Industry Market”

From Brookhaven National Lab

March 6, 2019
Stephanie Kossman
skossman@bnl.gov

National Energy Technology Laboratory (NETL) researchers developed a new catalyst that can selectively convert syngas into light hydrocarbon compounds called olefins for application in a $200 billion per year chemical industry market. The work has been detailed in ChemCatChem, a premier catalysis journal.

The catalyst was characterized using a variety of techniques from U.S. Department of Energy user facilities at Brookhaven National Laboratory including advanced electron microscopy at the Center for Functional Nanomaterials and synchrotron-based X-ray spectroscopy conducted at the National Synchrotron Light Source II.

An olefin is a compound made up of hydrogen and carbon that contains one or more pairs of carbon atoms linked by a double bond. Because of their high reactivity and low cost, olefins are widely used as building blocks in the manufacture of plastics and the preparation of certain types of synthetic rubber, chemical fibers, and other commercially valuable products.

The NETL research is significant because light olefins are currently produced using steam cracking of ethane or petroleum derived precursors. Steam cracking is a petrochemical process in which saturated hydrocarbons are broken down into smaller, often unsaturated hydrocarbons. It is one of the most energy intensive processes in the chemical industry. Research has been underway to develop alternative approaches to producing olefins that are less energy intensive, more sustainable and can use different feedstocks. The NETL research has shown promising results toward those goals.

According to NETL researchers Congjun Wang and Christopher Matranga, the research led to development of a carbon nanosheet-supported iron oxide catalyst that has proven effective in converting syngas into light olefins. A catalyst is a substance that increases the rate of a chemical reaction without itself undergoing any permanent chemical change. A nanosheet is a two-dimensional nanostructure with thickness ranging from 1 to 100 nanometers.

The carbon nanosheet-supported iron oxide catalyst was put to the test in the Fischer-Tropsch to Olefins synthesis process —a set of chemical reactions that changes a mixture of carbon monoxide gas and hydrogen gas into hydrocarbons that is showing promise as a method for creating olefins at lower cost.

“The NETL-developed carbon nanosheets-supported iron oxide catalysts demonstrated extremely high activity that was 40 to 1,000 time higher than other catalysts used in the Fischer-Tropsch to Olefins process,” Wang said. “In addition, it was extraordinarily robust with no degradation observed after up to 500 hours of repeated catalytic reactions.”

Matranga added that the carbon nanosheets promoted the effective transformation of iron oxide in the fresh catalysts to active iron carbide under reaction conditions.

“This effect was not seen in other carbon-based catalyst support materials such as carbon nanotubes,” he said. “It is a result of the potassium citrate we use to make the carbon support. The potassium has a promotion effect on the catalyst in a manner that cannot be achieved by just adding potassium to the carbon support.”

Eli Stavitski, a physicist at Brookhaven’s NSLS-II’s Inner Shell Spectroscopy (ISS) beamline, said the new catalyst performed well in his tests. ISS was one of the two beamlines at NSLS-II where the work was conducted.

“Using the exceptionally bright X-ray beams available at NSLS-II, we were able to confirm that the new catalyst developed by the NETL team transforms into an active, iron carbide phase faster, and more completely, than the materials proposed for the Fischer Tropsch synthesis before,” he said.

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BNL NSLS-II

BNL NSLS II

BNL RHIC Campus

BNL/RHIC Star Detector

BNL RHIC PHENIX

One of ten national laboratories overseen and primarily funded by the Office of Science of the U.S. Department of Energy (DOE), Brookhaven National Laboratory conducts research in the physical, biomedical, and environmental sciences, as well as in energy technologies and national security. Brookhaven Lab also builds and operates major scientific facilities available to university, industry and government researchers. The Laboratory’s almost 3,000 scientists, engineers, and support staff are joined each year by more than 5,000 visiting researchers from around the world. Brookhaven is operated and managed for DOE’s Office of Science by Brookhaven Science Associates, a limited-liability company founded by Stony Brook University, the largest academic user of Laboratory facilities, and Battelle, a nonprofit, applied science and technology organization.

From SLAC National Accelerator Lab: “Researchers watch molecules in a light-triggered catalyst ring ‘like an ensemble of bells’’

From SLAC National Accelerator Lab

February 21, 2019
Ali Sundermier

Synchronized molecules
When photocatalyst molecules absorb light, they start vibrating in a coordinated way, like an ensemble of bells. Capturing this response is a critical step towards understanding how to design molecules for the efficient transformation of light energy to high-value chemicals. (Gregory Stewart/SLAC National Accelerator Laboratory)

A better understanding of these systems will aid in developing next-generation energy technologies.

Photocatalysts ­– materials that trigger chemical reactions when hit by light – are important in a number of natural and industrial processes, from producing hydrogen for fuel to enabling photosynthesis.

Now an international team has used an X-ray laser at the Department of Energy’s SLAC National Accelerator Laboratory to get an incredibly detailed look at what happens to the structure of a model photocatalyst when it absorbs light.

The researchers used extremely fast laser pulses to watch the structure change and see the molecules vibrating, ringing “like an ensemble of bells,” says lead author Kristoffer Haldrup, a senior scientist at Technical University of Denmark (DTU). This study paves the way for deeper investigation into these processes, which could help in the design of better catalysts for splitting water into hydrogen and oxygen for next-generation energy technologies.

“If we can understand such processes, then we can apply that understanding to developing molecular systems that do tricks like that with very high efficiency,” Haldrup says.

The results published last week in Physical Review Letters.

Molecular ensemble

The platinum-based photocatalyst they studied, called PtPOP, is one of a class of molecules that scissors hydrogen atoms off various hydrocarbon molecules when hit by light, Haldrup says: “It’s a testbed – a playground, if you will – for studying photocatalysis as it happens.”

At SLAC’S X-ray laser, the Linac Coherent Light Source (LCLS), the researchers used an optical laser to excite the platinum-containing molecules and then used X-rays to see how these molecules changed their structure after absorbing the visible photons.

SLAC/LCLS

The extremely short X-ray laser pulses allowed them to watch the structure change, Haldrup says.

The researchers used a trick to selectively “freeze” some of the molecules in their vibrational motion, and then used the ultrashort X-ray pulses to capture how the entire ensemble of molecules evolved in time after being hit with light. By taking these images at different times they can stitch together the individual frames like a stop-motion movie. This provided them with detailed information about molecules that were not hit by the laser light, offering insight into the ultrafast changes occurring in the molecules when they are at their lowest energy.

Swimming in harmony

Even before the light hits the molecules, they are all vibrating but out of sync with one another. Kelly Gaffney, co-author on this paper and director of SLAC’s Stanford Synchrotron Radiation Lightsource, likens this motion to swimmers in a pool, furiously treading water.

SLAC SSRL Campus

SLAC/SSRL

SLAC/SSRL

When the optical laser hits them, some of the molecules affected by the light begin moving in unison and with greater intensity, switching from that discordant tread to synchronized strokes. Although this phenomenon has been seen before, until now it was difficult to quantify.

“This research clearly demonstrates the ability of X-rays to quantify how excitation changes the molecules,” Gaffney says. “We can not only say that it’s excited vibrationally, but we can also quantify it and say which atoms are moving and by how much.”

Predictive chemistry

To follow up on this study, the researchers are investigating how the structures of PtPOP molecules change when they take part in chemical reactions. They also hope to use the information they gained in this study to directly study how chemical bonds are made and broken in similar molecular systems.

“We get to investigate the very basics of photochemistry, namely how exciting the electrons in the system leads to some very specific changes in the overall molecular structure,” says Tim Brandt van Driel, a co-author from DTU who is now a scientist at LCLS. “This allows us to study how energy is being stored and released, which is important for understanding processes that are also at the heart of photosynthesis and the visual system.”

A better understanding of these processes could be key to designing better materials and systems with useful functions.

“A lot of chemical understanding is rationalized after the fact. It’s not predictive at all,” Gaffney says. “You see it and then you explain why it happened. We’re trying to move the design of useful chemical materials into a more predictive space, and that requires accurate detailed knowledge of what happens in the materials that already work.”

LCLS and SSRL are DOE Office of Science user facilities. This research was supported by DANSCATT; the Independent Research Fund Denmark; the Icelandic Research Fund; the Villum Foundation; and the AMOS program within the Chemical Sciences, Geosciences and Biosciences Division of the DOE Office of Basic Energy Sciences.

See the full article here .

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SLAC is a multi-program laboratory exploring frontier questions in photon science, astrophysics, particle physics and accelerator research. Located in Menlo Park, California, SLAC is operated by Stanford University for the DOE’s Office of Science.

From Virginia Tech: “Discovery of single atom structure leads to more efficient catalyst”

From Virginia Tech

January 11, 2019
Tina Russell

A team of researchers have identified the structure of iridium single atom catalysts for carbon monoxide oxidation. Left to right, Jiamin Wang, Yubing Lu, Ayman Karim, and Hongliang Xin.

Catalysts are materials widely used in industry to speed reactions for making gasoline, pharmaceutical drugs, and for cleaning up car exhaust. They typically contain expensive precious metals, which can make manufacturing and processing costs economically unattractive.

One class of catalysts, the single-atom catalysts, makes efficient use of the expensive metal by supporting it as isolated atoms on another cheap material. Until now, the structure of those isolated atoms during the oxidation of carbon monoxide to carbon dioxide was not known.

Ayman M. Karim, associate professor of chemical engineering and Hongliang Xin, assistant professor of chemical engineering, both in the Virginia Tech College of Engineering, have identified the structure of iridium single-atom catalysts for carbon monoxide oxidation. The identification of the structure and reaction mechanism will help in the design of better and more cost-efficient catalysts.

In the journal article “Identification of the Active Complex for CO Oxidation over Single- Atom Ir-on-MgAl2O4 Catalysts,” published in Nature Catalysis, the discovery shows an efficiency rate that is up to 25 times higher than traditional catalysts made from larger iridium structures or nanoparticles.

“Seeing a single atom catalyst at work shows how a chemical reaction can be simple from afar, yet still complex to understand as we dive into the atomic level details,” said Karim of the research that was funded by the Army Research Office. “However, uncovering those details paves the way for designing more efficient catalysts.”

Yubing Lu and Jiamin Wang, both doctoral students in the department of chemical engineering at Virginia Tech, contributed to this study. Lu led the experiments while Wang was responsible for the computational work.

“This study provides very detailed atomic level information on the structure and activity of supported noble metal single atoms,” Lu explained. “We applied different characterization tools and quantum chemical calculations to show how a single atom catalyst works.”

Research collaborators include Simon R. Bare, distinguished staff scientist at the Stanford Synchrotron Radiation Light Source, and scientists from the Pacific Northwest National Laboratory.

SLAC/SSRL

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Virginia Polytechnic Institute and State University, commonly known as Virginia Tech and by the initialisms VT and VPI,[8] is an American public, land-grant, research university with a main campus in Blacksburg, Virginia, educational facilities in six regions statewide, and a study-abroad site in Lugano, Switzerland. Through its Corps of Cadets ROTC program, Virginia Tech is also designated as one of six senior military colleges in the United States.

As Virginia’s third-largest university, Virginia Tech offers 225 undergraduate and graduate degree programs to some 30,600 students and manages a research portfolio of $513 million, the largest of any university in Virginia.[9] The university fulfills its land-grant mission of transforming knowledge to practice through technological leadership and by fueling economic growth and job creation locally, regionally, and across Virginia.

Virginia Polytechnic Institute and State University officially opened on Oct. 1, 1872, as Virginia’s white land-grant institution (Hampton Normal and Industrial Institute, founded in 1868, was designated the commonwealth’s first black land-grant school. This continued until 1920, when the funds were shifted by the legislature to the Virginia Normal and Industrial Institute in Petersburg, which in 1946 was renamed to Virginia State University by the legislature). During its existence, the university has operated under four different legal names. The founding name was Virginia Agricultural and Mechanical College. Following a reorganization of the college in the 1890s, the state legislature changed the name to Virginia Agricultural and Mechanical College and Polytechnic Institute, effective March 5, 1896. Faced with such an unwieldy name, people began calling it Virginia Polytechnic Institute, or simply VPI. On June 23, 1944, the legislature followed suit, officially changing the name to Virginia Polytechnic Institute. At the same time, the commonwealth moved most women’s programs from VPI to nearby Radford College, and that school’s official name became Radford College, Women’s Division of Virginia Polytechnic Institute. The commonwealth dissolved the affiliation between the two colleges in 1964. The state legislature sanctioned university status for VPI and bestowed upon it the present legal name, Virginia Polytechnic Institute and State University, effective June 26, 1970. While some older alumni and other friends of the university continue to call it VPI, its most popular–and its official—nickname today is Virginia Tech.

From SLAC National Accelerator Lab: “Study shows single atoms can make more efficient catalysts”

From SLAC National Accelerator Lab

January 7, 2019
Glennda Chui

Scientists used a combination of four techniques, represented here by four incoming beams, to reveal in unprecedented detail how a single atom of iridium catalyzes a chemical reaction. (Greg Stewart/SLAC National Accelerator Laboratory)

Detailed observations of iridium atoms at work could help make catalysts that drive chemical reactions smaller, cheaper and more efficient.

Catalysts are chemical matchmakers: They bring other chemicals close together, increasing the chance that they’ll react with each other and produce something people want, like fuel or fertilizer.

Since some of the best catalyst materials are also quite expensive, like the platinum in a car’s catalytic converter, scientists have been looking for ways to shrink the amount they have to use.

Now scientists have their first direct, detailed look at how a single atom catalyzes a chemical reaction. The reaction is the same one that strips poisonous carbon monoxide out of car exhaust, and individual atoms of iridium did the job up to 25 times more efficiently than the iridium nanoparticles containing 50 to 100 atoms that are used today.

The research team, led by Ayman M. Karim of Virginia Tech, reported the results in Nature Catalysis.

“These single-atom catalysts are very much a hot topic right now,” said Simon R. Bare, a co-author of the study and distinguished staff scientist at the Department of Energy’s SLAC National Accelerator Laboratory, where key parts of the work took place. “This gives us a new lens to look at reactions through, and new insights into how they work.”

Karim added, “To our knowledge, this is the first paper to identify the chemical environment that makes a single atom catalytically active, directly determine how active it is compared to a nanoparticle, and show that there are very fundamental differences – entirely different mechanisms – in the way they react.”

Is smaller really better?

Catalysts are the backbone of the chemical industry and essential to oil refining, where they help break crude oil into gasoline and other products. Today’s catalysts often come in the form of nanoparticles attached to a surface that’s porous like a sponge – so full of tiny holes that a single gram of it, unfolded, might cover a basketball court. This creates an enormous area where millions of reactions can take place at once. When gas or liquid flows over and through the spongy surface, chemicals attach to the nanoparticles, react with each other and float away. Each catalyst is designed to promote one specific reaction over and over again.

But catalytic reactions take place only on the surfaces of nanoparticles, Bare said, “and even though they are very small particles, the expensive metal on the inside of the nanoparticle is wasted.”

Individual atoms, on the other hand, could offer the ultimate in efficiency. Each and every atom could act as a catalyst, grabbing chemical reactants and holding them close together until they bond. You could fit a lot more of them in a given space, and not a speck of precious metal would go to waste.

Single atoms have another advantage: Unlike clusters of atoms, which are bound to each other, single atoms are attached only to the surface, so they have more potential binding sites available to perform chemical tricks – which in this case came in very handy.

Research on single-atom catalysts has exploded over the past few years, Karim said, but until now no one has been able to study how they function in enough detail to see all the fleeting intermediate steps along the way.

Grabbing some help

To get more information, the team looked at a simple reaction where single atoms of iridium split oxygen molecules in two, and the oxygen atoms then react with carbon monoxide to create carbon dioxide.

They used four approaches­ – infrared spectroscopy, electron microscopy, theoretical calculations and X-ray spectroscopy with beams from SLAC’s Stanford Synchrotron Radiation Lightsource (SSRL) – to attack the problem from different angles, and this was crucial for getting a complete picture.

SLAC/SSRL

SLAC SSRL Campus

“It’s never just one thing that gives you the full answer,” Bare said. “It’s always multiple pieces of the jigsaw puzzle coming together.”

The team discovered that each iridium atom does, in fact, perform a chemical trick that enhances its performance. It grabs a single carbon monoxide molecule out of the passing flow of gas and holds onto it, like a person tucking a package under their arm. The formation of this bond triggers tiny shifts in the configuration of the iridium atom’s electrons that help it split oxygen, so it can react with the remaining carbon monoxide gas and convert it to carbon dioxide much more efficiently.

More questions lie ahead: Will this same mechanism work in other catalytic reactions, allowing them to run more efficiently or at lower temperatures? How do the nature of the single-atom catalyst and the surface it sits on affect its binding with carbon monoxide and the way the reaction proceeds?

The team plans to return to SSRL in January to continue the work.

See the full article here .

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SLAC is a multi-program laboratory exploring frontier questions in photon science, astrophysics, particle physics and accelerator research. Located in Menlo Park, California, SLAC is operated by Stanford University for the DOE’s Office of Science.

From SLAC National Accelerator Lab: “Researchers create most complete high-res atomic movie of photosynthesis to date”

From SLAC National Accelerator Lab

November 7, 2018

Andrew Gordon
agordon@slac.stanford.edu
(650) 926-2282

In a major step forward, SLAC’s X-ray laser captures all four stable states of the process that produces the oxygen we breathe, as well as fleeting steps in between. The work opens doors to understanding the past and creating a greener future.

Using SLAC’s X-ray laser, researchers have captured the most complete high-res atomic movie to date of Photosystem II, a key protein complex in plants, algae and cyanobacteria responsible for splitting water and producing the oxygen we breathe. (Gregory Stewart, SLAC National Accelerator Laboratory)

Despite its role in shaping life as we know it, many aspects of photosynthesis remain a mystery. An international collaboration between scientists at SLAC National Accelerator Laboratory, Lawrence Berkeley National Laboratory and several other institutions is working to change that. The researchers used SLAC’s Linac Coherent Light Source (LCLS) X-ray laser to capture the most complete and highest-resolution picture to date of Photosystem II, a key protein complex in plants, algae and cyanobacteria responsible for splitting water and producing the oxygen we breathe. The results were published in Nature today.

SLAC/LCLS

Explosion of life

When Earth formed about 4.5 billion years ago, the planet’s landscape was almost nothing like what it is today. Junko Yano, one of the authors of the study and a senior scientist at Berkeley Lab, describes it as “hellish.” Meteors sizzled through a carbon dioxide-rich atmosphere and volcanoes flooded the surface with magmatic seas.

Over the next 2.5 billion years, water vapor accumulating in the air started to rain down and form oceans where the very first life appeared in the form of single-celled organisms. But it wasn’t until one of those specks of life mutated and developed the ability to harness light from the sun and turn it into energy, releasing oxygen molecules from water in the process, that Earth started to evolve into the planet it is today. This process, oxygenic photosynthesis, is considered one of nature’s crown jewels and has remained relatively unchanged in the more than 2 billion years since it emerged.

“This one reaction made us as we are, as the world. Molecule by molecule, the planet was slowly enriched until, about 540 million years ago, it exploded with life,” said co-author Uwe Bergmann, a distinguished staff scientist at SLAC. “When it comes to questions about where we come from, this is one of the biggest.”

A greener future

Photosystem II is the workhorse responsible for using sunlight to break water down into its atomic components, unlocking hydrogen and oxygen. Until recently, it had only been possible to measure pieces of this process at extremely low temperatures. In a previous paper, the researchers used a new method to observe two steps of this water-splitting cycle [Nature]at the temperature at which it occurs in nature.

Now the team has imaged all four intermediate states of the process at natural temperature and the finest level of detail yet. They also captured, for the first time, transitional moments between two of the states, giving them a sequence of six images of the process.

The goal of the project, said co-author Jan Kern, a scientist at Berkeley Lab, is to piece together an atomic movie using many frames from the entire process, including the elusive transient state at the end that bonds oxygen atoms from two water molecules to produce oxygen molecules.

“Studying this system gives us an opportunity to see how metals and proteins work together and how light controls such kinds of reactions,” said Vittal Yachandra, one of the authors of the study and a senior scientist at Berkeley Lab who has been working on Photosystem II for more than 35 years. “In addition to opening a window on the past, a better understanding of Photosystem II could unlock the door to a greener future, providing us with inspiration for artificial photosynthetic systems that produce clean and renewable energy from sunlight and water.”

Sample assembly line

For their experiments, the researchers grow what Kern described as a “thick green slush” of cyanobacteria — the very same ancient organisms that first developed the ability to photosynthesize — in a large vat that is constantly illuminated. They then harvest the cells for their samples.

At LCLS, the samples are zapped with ultrafast pulses of X-rays [Science] to collect both X-ray crystallography and spectroscopy data to map how electrons flow in the oxygen-evolving complex of photosystem II. In crystallography, researchers use the way a crystal sample scatters X-rays to map its structure; in spectroscopy, they excite the atoms in a material to uncover information about its chemistry. This approach, combined with a new assembly-line sample transportation system [Nature Methods], allowed the researchers to narrow down the proposed mechanisms put forward by the research community over the years.

Mapping the process

Previously, the researchers were able to determine the room-temperature structure of two of the states at a resolution of 2.25 angstroms; one angstrom is about the diameter of a hydrogen atom. This allowed them to see the position of the heavy metal atoms, but left some questions about the exact positions of the lighter atoms, like oxygen. In this paper, they were able to improve the resolution even further, to 2 angstroms, which enabled them to start seeing the position of lighter atoms more clearly, as well as draw a more detailed map of the chemical structure of the metal catalytic center in the complex where water is split.

This center, called the oxygen-evolving complex, is a cluster of four manganese atoms and one calcium atom bridged with oxygen atoms. It cycles through the four stable oxidation states, S0-S3, when exposed to sunlight. On a baseball field, S0 would be the start of the game when a player on home base is ready to go to bat. S1-S3 would be players on first, second, and third. Every time a batter connects with a ball, or the complex absorbs a photon of sunlight, the player on the field advances one base. When the fourth ball is hit, the player slides into home, scoring a run or, in the case of Photosystem II, releasing breathable oxygen.

The researchers were able to snap action shots of how the structure of the complex transformed at every base, which would not have been possible without their technique. A second set of data allowed them to map the exact position of the system in each image, confirming that they had in fact imaged the states they were aiming for.

In photosystem II, the water-splitting center cycles through four stable states, S0-S3. On a baseball field, S0 would be the start of the game when a batter on home base is ready to hit. S1-S3 would be players waiting on first, second, and third. The center gets bumped up to the next state every time it absorbs a photon of sunlight, just like how a player on the field advances one base every time a batter connects with a ball. When the fourth ball is hit, the player slides into home, scoring a run or, in the case of Photosystem II, releasing the oxygen we breathe. (Gregory Stewart/SLAC National Accelerator Laboratory)

Sliding into home

But there are many other things going on throughout this process, as well as moments between states when the player is making a break for the next base, that are a bit harder to catch. One of the most significant aspects of this paper, Yano said, is that they were able to image two moments in between S2 and S3. In upcoming experiments, the researchers hope to use the same technique to image more of these in-between states, including the mad dash for home — the transient state, or S4, where two atoms of oxygen bond together — providing information about the chemistry of the reaction that is vital to mimicking this process in artificial systems.

“The entire cycle takes nearly two milliseconds to complete,” Kern said. “Our dream is to capture 50-microsecond steps throughout the full cycle, each of them with the highest resolution possible, to create this atomic movie of the entire process.”

Although they still have a way to go, the researchers said that these results provide a path forward, both in unveiling the mysteries of how photosynthesis works and in offering a blueprint for artificial sources of renewable energy.

“It’s been a learning process,” said SLAC scientist and co-author Roberto Alonso-Mori. “Over the last seven years we’ve worked with our collaborators to reinvent key aspects of our techniques. We’ve been slowly chipping away at this question and these results are a big step forward.”

In addition to SLAC and Berkeley Lab, the collaboration includes researchers from Umeå University, Uppsala University, Humboldt University of Berlin, the University of California, Berkeley, the University of California, San Francisco and the Diamond Light Source.

Key components of this work were carried out at SLAC’s Stanford Synchrotron Radiation Lightsource (SSRL), Berkeley Lab’s Advanced Light Source (ALS) and Argonne National Laboratory’s Advanced Photon Source (APS). LCLS, SSRL, APS, and ALS are DOE Office of Science user facilities. This work was supported by the DOE Office of Science and the National Institutes of Health, among other funding agencies.

SLAC/SSRL

LBNL/ALS

ANL APS

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SLAC is a multi-program laboratory exploring frontier questions in photon science, astrophysics, particle physics and accelerator research. Located in Menlo Park, California, SLAC is operated by Stanford University for the DOE’s Office of Science.

From SLAC National Accelerator Lab: “Dancing atoms in perovskite materials provide insight into how solar cells work”

From SLAC National Accelerator Lab

November 6, 2018
Ali Sundermier

When the researchers scattered neutrons off the perovskite material (red beam) they were able to measure the energy the neutrons lost or gained (white and blue lines). Using this information, they were able to see the structure and motion of the atoms and molecules within the material (arrangement of blue and purple spheres). (Greg Stewart/SLAC National Accelerator Laboratory)

A new study is a step forward in understanding why perovskite materials work so well in energy devices and potentially leads the way toward a theorized “hot” technology that would significantly improve the efficiency of today’s solar cells.

A closer look at materials that make up conventional solar cells reveals a nearly rigid arrangement of atoms with little movement. But in hybrid perovskites, a promising class of solar cell materials, the arrangements are more flexible and atoms dance wildly around, an effect that impacts the performance of the solar cells but has been difficult to measure.

In a paper published in the PNAS, an international team of researchers led by the U.S. Department of Energy’s SLAC National Accelerator Laboratory has developed a new understanding of those wild dances and how they affect the functioning of perovskite materials. The results could explain why perovskite solar cells are so efficient and aid the quest to design hot-carrier solar cells, a theorized technology that would almost double the efficiency limits of conventional solar cells by converting more sunlight into usable electrical energy.

Piece of the puzzle

Perovskite solar cells, which can be produced at room temperature, offer a less expensive and potentially better performing alternative to conventional solar cell materials like silicon, which have to be manufactured at extremely high temperatures to eliminate defects. But a lack of understanding about what makes perovskite materials so efficient at converting sunlight into electricity has been a major hurdle to producing even higher efficiency perovskite solar cells.

“It’s really only been over the last five or six years that people have developed this intense interest in solar perovskite materials,” says Mike Toney, a distinguished staff scientist at SLAC’s Stanford Synchrotron Radiation Light Source (SSRL) who led the study.

SLAC/SSRL

“As a consequence, a lot of the foundational knowledge about what makes the materials work is missing. In this research, we provided an important piece of this puzzle by showing what sets them apart from more conventional solar cell materials. This provides us with scientific underpinnings that will allow us to start engineering these materials in a rational way.”

Keeping it hot

When sunlight hits a solar cell, some of the energy can be used to kick electrons in the material up to higher energy states. These higher-energy electrons are funneled out of the material, producing electricity.

But before this happens, a majority of the sun’s energy is lost to heat with some fraction also lost during the extraction of usable energy or due to inefficient light collection. In many conventional solar cells, such as those made with silicon, acoustic phonons – a sort of sound wave that propagates through material – are the primary way that this heat is carried through the material. The energy lost by the electron as heat limits the efficiency of the solar cell.

In this study, theorists from the United Kingdom, led by Imperial College Professor Aron Walsh and electronic structure theorists Jonathan Skelton and Jarvist Frost, provided a theoretical framework for interpreting the experimental results. They predicted that acoustic phonons traveling through perovskites would have short lifetimes as a result of the flexible arrangements of dancing atoms and molecules in the material.

Stanford chemists Hema Karunadasa and Ian Smith were able to grow the large, specialized single crystals that were essential for this work. With the help of Peter Gehring, a physicist at the NIST Center for Neutron Research, the team scattered neutrons off these perovskite single crystals in a way that allowed them to retrace the motion of the atoms and molecules within the material. This allowed them to precisely measure the lifetime of the acoustic phonons.

The research team found that in perovskites, acoustic phonons are incredibly short-lived, surviving for only 10 to 20 trillionths of a second. Without these phonons trucking heat through the material, the electrons might stay hot and hold onto their energy as they’re pulled out of the material. Harnessing this effect could potentially lead to hot-carrier solar cells with efficiencies that are nearly twice as high as conventional solar cells.

In addition, this phenomenon could explain how perovskite solar cells work so well despite the material being riddled with defects that would trap electrons and dampen performance in other materials.

“Since phonons in perovskites don’t travel very far, they end up heating the area surrounding the electrons, which might provide the boost the electrons need to escape the traps and continue on their merry way,” Toney says.

Transforming energy production

To follow up on this study, researchers at the Center for Hybrid Organic-Inorganic Semiconductors for Energy (CHOISE) Energy Frontier Research Center led by DOE’s National Renewable Energy Laboratory will investigate this phenomenon in more complicated perovskite materials that are shown to be more efficient in energy devices. They would like to figure out how changing the chemical make-up of the material affects acoustic phonon lifetimes.

“We need to fundamentally transform our energy system as quickly as possible,” says Aryeh Gold-Parker, who co-led the study as a PhD student at Stanford University and SLAC. “As we move toward a low-carbon future, a very important piece is having cheap and efficient solar cells. The hope in perovskites is that they’ll lead to commercial solar panels that are more efficient and cheaper than the ones on the market today.”

The research team also included scientists from NIST; the University of Bath and Kings College London, both in the UK; and Yonsei University in Korea.

SSRL is a DOE Office of Science user facility. This work was supported by the DOE’s Office of Science and the Solar Energy Technologies Office; the Engineering and Physical Sciences Research Council; the Royal Society; and the Leverhulme Trust.

See the full article here .

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Please help promote STEM in your local schools.

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SLAC is a multi-program laboratory exploring frontier questions in photon science, astrophysics, particle physics and accelerator research. Located in Menlo Park, California, SLAC is operated by Stanford University for the DOE’s Office of Science.

KAUST via Nature Magazine: “The holistic approach to catalyzing change”

KAUST

via

Nature Magazine

Rethinking industry-scale catalytic processes could slash global energy consumption and even turn carbon dioxide into a valuable commodity.

Sep 6, 2018

Jorge Gascon
Professor/Center Director

Chemical catalysts don’t spring to mind as revolutionary materials, yet Jorge Gascon, director of the KAUST Catalysis Center, says catalysts have sparked some of the biggest revolutions in human history. Take the Haber Bosch process, for example. This first practical method for industrial synthetic fertilizer production, developed in the early 1900s, triggered the agricultural revolution that fuels farming today.

Catalysis research is poised to change the world again, Gascon claims. “We are about to have another revolution in the way we use our resources and in the way we produce and store energy, and I believe catalysis will play a huge role,” he says. “We at KAUST are in an excellent position to contribute strongly to that transition.”

Gascon’s research—and that of the Center he has led since joining KAUST in October 2017—revolves around sustainability. “The main purpose of my group is to develop and deploy sustainable technologies for the production of chemicals, energy carriers and new environmental applications. Process intensification, feedstock efficiency and reduction of energy usage are our main objectives.”

For example, the team recently gained insights that could significantly enhance the performance of catalysts that convert methanol into major chemical feedstocks called olefins1,2. These high-demand chemicals are traditionally sourced from oil, but new catalysts—which Gascon’s work is helping to make more efficient—enable olefin production from coal and natural gas, alleviating a bottleneck in olefin supply.

Another major area of focus in Gascon’s lab, as well as others labs in the Center, is to develop catalysts that can efficiently turn carbon dioxide into a valuable chemical feedstock. The team has developed several catalysts that can combine CO2 with hydrogen, converting the troublesome greenhouse gas into a range of useful small hydrocarbon molecules.

At the moment, the hydrogen for the process comes from natural gas in such a way that it generates CO2. “If the situation changes and we start to use solar energy to produce hydrogen from water, then that hydrogen can be used to make very useful products out of carbon dioxide,” Gascon says. Should governments introduce a tax on carbon dioxide emissions, recycling CO2 would become even more favorable. “Our main target is to make those technologies as efficient as possible so it becomes attractive to valorize carbon dioxide.”

The catalysts Gascon works with are typically porous crystalline solids, such as zeolites and metal-organic frameworks. “I like these materials because working with crystalline structures gives you much more control over design,” Gascon says. The structures of these materials can be tuned at the nanoscale. By making such changes and noting the effects on catalytic performance, it is possible to gain deep insights into how the catalysts function and thus they can be improved. “Being able to explain a thing you can measure at the macroscale, by the structures that you build at the nanoscale, is super nice,” Gascon says.

The great strength of the Catalysis Center is that there are researchers focused on every aspect of catalytic reaction development and implementation, Gascon adds. “We design new active sites at the nanoscale, but we also design how the catalyst particles should look, and now we are starting to design how reactors should look,” Gascon says. “We are starting to have a holistic approach. I think the Catalysis Center is probably unique in that we are able to cover almost every relevant aspect in catalysis.”

One of the Center’s flagship projects, which began its second phase in early 2018, is the one-step conversion of crude oil to chemicals. The project illustrates the power of the holistic approach. Today, refineries pass crude oil through cleaning steps, then separate the oil into various chemical fractions, before those fractions are catalytically processed to form chemical feedstocks and fuels. “We want to avoid all those initial steps and go directly to the processing part,” says Gascon. Cutting these steps could save a lot of energy.

To directly make chemicals from crude oil, you need catalysts that are very robust and resistant to poisoning by contaminants in the oil. But for the process to be successful, the team needs to go far beyond the catalyst itself. “You need to think of different reactor concepts to the ones that are used at the moment,” Gascon says. “You need to redesign the whole process. This is the type of research where I believe our Center can make a difference.”

The project is a revolutionary idea in the best tradition of catalysis research. And the unique funding structure, facilities and expertise at KAUST make the Catalysis Center the place to do it, says Gascon. “From a research point of view, this is like Disneyland,” he says. “The possibilities here are absolutely amazing. This is probably the only place in the world where you are your own limit.”

See the full article here .

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Nature is a weekly international journal publishing the finest peer-reviewed research in all fields of science and technology on the basis of its originality, importance, interdisciplinary interest, timeliness, accessibility, elegance and surprising conclusions. Nature also provides rapid, authoritative, insightful and arresting news and interpretation of topical and coming trends affecting science, scientists and the wider public.

From Pacific Northwest National Lab: “PNNL’s capabilities in quantum information sciences get boost from DOE grant and new Microsoft partnership”

From Pacific Northwest National Lab

September 28, 2018
Susan Bauer, PNNL,
susan.bauer@pnnl.gov
(509) 372-6083

No image caption or credit

On Monday, September 24, the U.S. Department of Energy announced $218 million in funding for dozens of research awards in the field of Quantum Information Science. Nearly $2 million was awarded to DOE’s Pacific Northwest National Laboratory for a new quantum computing chemistry project.

“This award will be used to create novel computational chemistry tools to help solve fundamental problems in catalysis, actinide chemistry, and materials science,” said principal investigator Karol Kowalski. “By collaborating with the quantum computing experts at Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, and the University of Michigan, we believe we can help reshape the landscape of computational chemistry.”

Kowalski’s proposal was chosen along with 84 others to further the nation’s research in QIS and lay the foundation for the next generation of computing and information processing as well as an array of other innovative technologies.

While Kowalski’s work will take place over the next three years, computational chemists everywhere will experience a more immediate upgrade to their capabilities in computational chemistry made possible by a new PNNL-Microsoft partnership.

“We are working with Microsoft to combine their quantum computing software stack with our expertise on high-performance computing approaches to quantum chemistry,” said Sriram Krishnamoorthy who leads PNNL’s side of this collaboration.

Microsoft will soon release an update to the Microsoft Quantum Development Kit which will include a new chemical simulation library developed in collaboration with PNNL. The library is used in conjunction with NWChem, an open source, high-performance computational chemistry tool funded by DOE. Together, the chemistry library and NWChem will help enable quantum solutions and allow researchers and developers a higher level of study and discovery.

“Researchers everywhere will be able to tackle chemistry challenges with an accuracy and at a scale we haven’t experienced before,” said Nathan Baker, director of PNNL’s Advanced Computing, Mathematics, and Data Division. Wendy Shaw, the lab’s division director for physical sciences, agrees with Baker. “Development and applications of quantum computing to catalysis problems has the ability to revolutionize our ability to predict robust catalysts that mimic features of naturally occurring, high-performing catalysts, like nitrogenase,” said Shaw about the application of QIS to her team’s work.

PNNL’s aggressive focus on quantum information science is driven by a research interest in the capability and by national priorities. In September, the White House published the National Strategic Overview for Quantum Information Science and hosted a summit on the topic. Through their efforts, researchers hope to unleash quantum’s unprecedented processing power and challenge traditional limits for scaling and performance.

In addition to the new DOE funding, PNNL is also pushing work in quantum conversion through internal investments. Researchers are determining which software architectures allow for efficient use of QIS platforms, designing QIS systems for specific technologies, imagining what scientific problems can best be solved using QIS systems, and identifying materials and properties to build quantum systems. The effort is cross-disciplinary; PNNL scientists from its computing, chemistry, physics, and applied mathematics domains are all collaborating on quantum research and pushing to apply their discoveries. “The idea for this internal investment is that PNNL scientists will take that knowledge to build capabilities impacting catalysis, computational chemistry, materials science, and many other areas,” said Krishnamoorthy.

Krishnamoorthy wants QIS to be among the priorities that researchers think about applying to all of PNNL’s mission areas. With continued investment from the DOE and partnerships with industry leaders like Microsoft, that just might happen.

See the full article here .

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Pacific Northwest National Laboratory (PNNL) is one of the United States Department of Energy National Laboratories, managed by the Department of Energy’s Office of Science. The main campus of the laboratory is in Richland, Washington.

PNNL scientists conduct basic and applied research and development to strengthen U.S. scientific foundations for fundamental research and innovation; prevent and counter acts of terrorism through applied research in information analysis, cyber security, and the nonproliferation of weapons of mass destruction; increase the U.S. energy capacity and reduce dependence on imported oil; and reduce the effects of human activity on the environment. PNNL has been operated by Battelle Memorial Institute since 1965.