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    • 2018-05-15 12:05:17
    • Article ID: 694592

    Producing Beneficial Propylene While Consuming a Major Greenhouse Gas

    Scientists have identified a catalyst for the reaction of carbon dioxide and propane that could help meet the demand for an important chemical building block used to manufacture plastics, textiles, electronics, and more

    • Credit: Brookhaven National Laboratory

      (Left to right) Chemist Jingguang Chen, research associate Shyam Kattel, PhD candidate Elaine Gomez, and chemist Ping Liu were part of the team that identified that an iron- and nickel-based catalyst can selectively break a carbon-hydrogen bond in the reaction of carbon dioxide and propane to produce an important industrial chemical called propylene.

    • Credit: Brookhaven National Laboratory

      As shown in the schematic, carbon dioxide and propane can react on the iron-nickel (FeNi) catalyst to form propylene (left) or on the platinum-nickel (PtNi) catalyst to form syngas (right). In the case of FeNi, an oxide layer of FeO/Ni that forms during the reaction encourages C-H bond breaking. By contrast, the PtNi catalyst has no oxide phase. Color key: carbon = black, oxygen = red, hydrogen = purple, nickel = green, iron = brown, platinum = blue).

    • Credit: U.S. Department of Energy

      Producible portions of shale gas formations are located many thousands of feet below the land surface, well below underground sources of drinking water (USDW). Modern hydraulic fracturing technology involves sophisticated engineering processes designed to create distinct fracture networks in specific rock layers. Experts continually monitor these processes to ensure they comply with local, state, and federal laws and regulations.

    What if a major heat-trapping greenhouse gas could be consumed to produce a valuable chemical that is in short supply? Chemists at the U.S. Department of Energy’s (DOE) Brookhaven National Laboratory have identified a catalyst—a substance that speeds up a chemical reaction—that may be able to do just that. This “bimetallic” catalyst, made of iron and nickel, drives the reaction of the greenhouse gas carbon dioxide and the energy-rich gas propane to produce propylene. Propylene is a chemical building block used in the manufacture of many everyday items, including batteries, automobile parts, and clothing and other textiles.

    The propylene production gap

    Historically, propylene has been a byproduct of steam cracking—a process in which a raw material (feedstock) is mixed with steam and heated to approximately 1500 degrees Fahrenheit inside massive furnaces that “crack” apart molecular bonds—to produce ethylene, the precursor for most of the world’s plastics. However, propylene is no longer being co-produced in the quantities needed to keep up with demand. Within the past decade, shale gas, or natural gas from fine-grained sedimentary rocks, has become very inexpensive in the United States because of technological advances in fracking. Shale gas mostly consists of methane but also contains fractions of ethane and propane. Industry has taken advantage of this abundance of low-cost ethane in feedstocks for ethylene production, but at the cost of propylene production.

    “The amount of propylene co-produced depends on the type of feedstock used, and ethane steam cracking is highly selective toward ethylene,” said Jingguang Chen, who holds joint appointments as a senior chemist at Brookhaven Lab and as the Thayer Lindsley Professor of Chemical Engineering at Columbia University. “Technologies that specifically target propylene production are needed to fill the gap for this important chemical.”

    One of the existing technologies is propane dehydrogenation, in which two hydrogen atoms are removed from propane (C3H8) to make propylene (C3H6). But this process is very energy-intensive because of the high temperatures required to obtain substantial propylene yields. Though adding oxygen to the propane feed lowers the amount of energy required, in the presence of excess oxygen, propane burns to form water and carbon dioxide.

    A new route for propylene production

    In this study, the scientists found a more environmentally and energy-friendly approach by introducing carbon dioxide as a reactant, instead of a product.

    “Carbon dioxide serves as the oxidant, reacting with propane to produce propylene, water, and carbon monoxide,” said Elaine Gomez, a PhD candidate in chemical engineering at Columbia University and member of Chen’s research group. Gomez is the first author on a recently published Nature Communications article describing the work.

    In order for this reaction to proceed, the scientists had to design a catalyst that could perform two functions: activate carbon dioxide (a very stable molecule) and break a carbon-hydrogen (C-H) bond.

    “The foundation of our catalyst is ceria, or cerium oxide, which activates carbon dioxide by freely exchanging oxygen,” explained Gomez. “On top of that support, we add the metals iron and nickel, which can break the C-H bond.”

    On the basis of previous work conducted by Chen’s group, the team had a hunch about which catalyst to pick. Using computational resources at Brookhaven Lab’s Center for Functional Nanomaterials and Lawrence Berkeley’s National Energy Research Scientific Computing Center (both DOE Office of Science User Facilities), Brookhaven chemist Ping Liu and research associate Shyam Kattel calculated the amount of energy required for different steps of the catalytic reaction to proceed. Their calculations were based on x-ray absorption spectroscopy studies that Gomez and co-authors Bingham Yan and Siyu Yao of Brookhaven’s Chemistry Department performed at the Stanford Synchrotron Radiation Lightsource at SLAC National Accelerator Laboratory and the Advanced Photon Source at Argonne National Lab (also DOE Office of Science User Facilities) to identify the structure and composition of the catalyst’s active sites under reaction conditions. The resulting spectra revealed that the surface of the iron-nickel catalyst is oxidized during the reaction, and the calculations showed that this iron oxide–nickel interface encourages the breaking of the C-H bond.

    “A computational method called density functional theory [DFT] allows us to calculate the thermodynamics and kinetics of the reaction pathway with a given catalyst to determine whether C-H bond breaking is energetically favorable,” said Kattel. “DFT predicts that the iron- and nickel-based catalyst is a good candidate.”

    Gomez confirmed this prediction through flow reactor studies, in which the different reactant gases are fed from storage tanks into a single line connecting to a U-shaped glass-tube reactor. The gas mixture flows in one end of the tube and reacts with the powdered catalyst (at the temperature the catalyst is active—in this case, around 1000 degrees Fahrenheit) packed into the tube’s other end. As the products emerge, a separation technique called gas chromatography can be used to identify the type and quantities of chemicals present. By comparing the amounts of reactants consumed and products made, scientists can determine the catalyst’s selectivity toward the desired product. In this experiment, the selectivity was more than 50 percent for converting propane into propylene.

    Using the same ceria support but replacing iron with platinum, the scientists promoted a different reaction pathway in which carbon-carbon bonds are broken to produce carbon monoxide and hydrogen—a combination known as synthesis gas (syngas), an intermediate for the production of ammonia, methanol, and other chemicals.

    “Both catalysts are active at the same temperature, but by tuning their chemical composition, we can steer the reaction to produce propylene or syngas,” said Chen.

    “We plan to use our current in-depth understanding of the reaction mechanism to further improve the conversion of propane into propylene,” said Liu. “This understanding enables the rational screening of catalysts at a theoretical level, and the promising candidates will be synthesized and tested experimentally.”

    “We hope that industry and academia will consider our new route, which consumes a greenhouse gas and requires less energy than traditional propylene production methods,” said Gomez. “Translating our discovery into a commercialized technology could help meet the global demand for this high-value chemical.”

    The work was supported by the DOE Office of Science.

    Brookhaven National Laboratory is supported by the Office of Science of the U.S. Department of Energy. The Office of Science is the single largest supporter of basic research in the physical sciences in the United States, and is working to address some of the most pressing challenges of our time. For more information, please visit science.energy.gov.

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    Science Up-Close: Developing a Cookbook for Efficient Fusion Energy

    To develop a future fusion reactor, scientists need to understand how and why plasma in fusion experiments moves into a "high-confinement mode" where particles and heat can't escape. Scientists at the Department of Energy's Princeton Plasma Physics Laboratory simulated the transition into that mode starting from the most basic physics principles.

    Peering into the Mist: How Water Vapor Changes Metal at the Atomic Level

    New insights into molecular-level processes could help prevent corrosion and improve catalytic conversion.

    Neutron science publications reach new highs at ORNL's flagship facilities

    The High Flux Isotope Reactor and the Spallation Neutron Source at the Department of Energy's Oak Ridge National Laboratory have reached new levels of increased science productivity. In 2018, a record high of more than 500 scientific instrument publications were produced between HFIR and SNS--based on neutron beamline experiments conducted by more than 1,200 US and international researchers who used the world-leading facilities.

    Fiery sighting: A new physics of eruptions that damage fusion experiments

    Feature describes first direct sighting of a trigger for bursts of heat that can disrupt fusion reactions.

    Microbial Types May Prove Key to Gas Releases from Thawing Permafrost

    Scientists discover key types of microbes that degrade organic matter and release carbon dioxide and methane into the atmosphere.

    An effect that Einstein helped discover 100 years ago offers new insight into a puzzling magnetic phenomenon

    Experiments at the Department of Energy's SLAC National Accelerator Laboratory have seen for the first time what happens when magnetic materials are demagnetized at ultrafast speeds of millionths of a billionth of a second: The atoms on the surface of the material move, much like the iron bar did. The work, done at SLAC's Linac Coherent Light Source (LCLS) X-ray laser, was published in Nature earlier this month.

    Found: A precise method for determining how waves and particles affect fusion reactions

    Like surfers catching ocean waves, particles within plasma can ride waves oscillating through the plasma during fusion energy experiments. Now a team of physicists led by PPPL has devised a faster method to determine how much this interaction contributes to efficiency loss in tokamaks.

    Discovery adapts natural membrane to make hydrogen fuel from water

    In a recent study from the U.S. Department of Energy's (DOE) Argonne National Laboratory, scientists have combined two membrane-bound protein complexes to perform a complete conversion of water molecules to hydrogen and oxygen.

    How Plants Regulate Sugar Deposition in Cell Walls

    Identified genes involved in plant cell wall polysaccharide production and restructuring could aid in engineering bioenergy crops.

    Scientists Identify Gene Cluster in Budding Yeasts with Major Implications for Renewable Energy

    How yeast partition carbon into a metabolite may offer insights into boosting production for biofuels.


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    Top 10 Discoveries of 2018

    Every year, the U.S. Department of Energy's (DOE) Brookhaven National Laboratory compiles a list of the biggest advances made by the Lab's staff scientists, engineers, and visiting researchers. From uncovering mysteries of the universe to building better batteries, here, in no particular order, are our picks for the top 10 discoveries of 2018.

    U.S. Department of Energy Announces $33 Million for Small Business Research and Development Grants

    The U.S. Department of Energy announced it will award 189 grants totaling $33 million to 149 small businesses in 32 states.

    DOE to Provide $16 Million for New Research into Atmospheric and Terrestrial Processes

    The U.S. Department of Energy (DOE) announced a plan to provide $16 million for new observational research aimed at improving the accuracy of today's climate and earth system models.

    Machine learning award powers Argonne leadership in engine design

    When attempting to design engines to be more fuel-efficient and emissions-free, automotive manufacturers have to take into account all the complexity inherent in the combustion process.

    ORNL partners with industry to address multiple nuclear technology challenges

    The Department of Energy's Oak Ridge National Laboratory is collaborating with industry on six new projects focused on advancing commercial nuclear energy technologies that offer potential improvements to current nuclear reactors and move new reactor designs closer to deployment.

    Lithium earns honors for three physicists working to bring the energy that powers the sun to Earth

    Feature describes research of three PPPL physicists who have won the laboratory's 2018 outstanding research awards

    DOE approves technical plan and cost estimate to upgrade Argonne facility; Project will create X-rays that illuminate the atomic scale, in 3D

    The U.S. Department of Energy has approved the technical scope, cost estimate and plan of work for an upgrade of the Advanced Photon Source, a major storage-ring X-ray source at Argonne.

    Costas Soukoulis elected to National Academy of Inventors

    Costas Soukoulis, Ames Laboratory senior scientist and Iowa State University Frances M. Craig Endowed Chair and Distinguished Professor, has been named as a 2018 National Academy of Inventors (NAI) Fellow.

    Biophysicist F. William Studier Elected Fellow of the National Academy of Inventors

    F. William Studier, a Senior Biophysicist Emeritus at the U.S. Department of Energy's Brookhaven National Laboratory and Adjunct Professor of Biochemistry at Stony Brook University, has been elected as a Fellow of the National Academy of Inventors (NAI). He is among 148 renowned academic inventors being recognized by NAI for 2018.

    Blast to the future

    A grant from DOE's Technology Commercialization Fund will help researchers at Argonne and industry partners seek improvements to U.S. manufacturing by making discovery and design of new materials more efficient.


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    Rapid Lake Draining on Ice Sheets Changes How Water Moves in Unexpected Ways

    Widespread fracturing during lake drainage triggers vertical shafts to form that affect the Greenland Ice Sheet.

    New Historical Emissions Trends Estimated with the Community Emissions Data System

    The data system will allow for more detailed, consistent, and up-to-date global emissions trends that will aid in understanding aerosol effects.

    Peering into the Mist: How Water Vapor Changes Metal at the Atomic Level

    New insights into molecular-level processes could help prevent corrosion and improve catalytic conversion.

    Microbial Types May Prove Key to Gas Releases from Thawing Permafrost

    Scientists discover key types of microbes that degrade organic matter and release carbon dioxide and methane into the atmosphere.

    New Method Knocks Out Yeast Genes with Single-Point Precision

    Researchers can precisely study how different genes affect key properties in a yeast used industrially to produce fuel and chemicals.

    How Plants Regulate Sugar Deposition in Cell Walls

    Identified genes involved in plant cell wall polysaccharide production and restructuring could aid in engineering bioenergy crops.

    Scientists Identify Gene Cluster in Budding Yeasts with Major Implications for Renewable Energy

    How yeast partition carbon into a metabolite may offer insights into boosting production for biofuels.

    More Designer Peptides, More Possibilities

    A combined experimental and modeling approach contributes to understanding small proteins with potential use in industrial, therapeutic applications.

    Deep Learning for Electron Microscopy

    Artificial intelligence on Summit to discover atomic-scale structures.

    Clarifying Rates of Methylmercury Production

    New model provides more accurate estimates of how fast microbes produce a mercury-based neurotoxin.


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