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    The DOE Science News Source is a Newswise initiative to promote research news from the Office of Science of the DOE to the public and news media.
    • 2015-04-09 11:05:00
    • Article ID: 632443

    Optimizing Atomic Neighborhoods for Speedier Chemical Reactions

    Clusters with longer separations between atoms had enhanced catalytic activity.

    • Credit: Image courtesy of Central Michigan University and SUNY at Binghamton

      Palladium-nickel nanoparticles (top structural model) are synthesized and then exposed to reactive gases (lower right) while being probed with high-energy x-rays. The x-ray scattering pattern (lower left) is used to refine the structural model and direct further synthesis and post-synthesis treatment toward an optimal atomic neighborhood for nanoparticle surfaces.

    The Science

    Scientists have discovered that for palladium-nickel catalysts, certain surface characteristics, measured at the atomic level, sped the creation of carbon dioxide from carbon monoxide. To reveal the optimal atomic neighborhood for surface chemical activity, high-energy x-rays were scattered by nanoparticles while they were exposed to a reactive chemical environment.

    The Impact

    Catalysts accelerate chemical reactions and are essential to efficient industrial processes involved in energy production and pollution control. Employing in-operation tools to atomic-level interactions in palladium-based catalysts enhances the discovery and design cycles necessary for engineering low-cost, highly active, and stable catalysts.

    Summary

    Palladium-nickel nanoalloy catalysts have tunable parameters, such as particle size and atomic composition, that affect critical atomic-scale structural features. These key structural features include local bond distances and number of neighbors at surface sites, and are correlated with catalytic activity for the conversion of carbon monoxide into carbon dioxide. Surface sites with more atomic neighbors and longer first-neighbor separations were found to be more active catalytically than those with fewer atomic neighbors and shorter first-neighbor separations. This type of atomic detail has not been available by traditional studies and can aid the cycle of catalyst design by optimizing for structural parameters at the nearest neighbor level of an atomic environment. The atomic detail in a reactive environment was made possible by x-ray scattering techniques that involve high-energy x-rays and bright synchrotron x-ray beams able to penetrate sealed reaction chambers and resolve positions of atoms with high precision in minute amounts of nanoalloy particles. The work also demonstrated how various thermal and chemical environmental pathways alter the atomic neighborhood of nanoparticle surfaces.

    Funding

    DOE Office of Science, Basic Energy Sciences, for both the research and the use of Advanced Photon Source at Argonne National Laboratory.

    Publications

    S. Shan, V. Petkov, L. Yang, J. Luo, P. Joseph, D. Mayzel, B. Prasai, L. Wang, M. Engelhard, and C.J. Zhong, "Atomic-structural synergy for catalytic oxidation of CO over palladium-nickel nanoalloys." Journal of the American Chemical Society 136 (19), 7140–7151 (2014). [DOI: 10.1021/ja5026744]

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    Science Snapshots: messenger proteins, new TB drug, artificial photosynthesis

    Science Snapshots: messenger proteins, new TB drug, artificial photosynthesis

    Science Snapshots: messenger proteins, new TB drug, artificial photosynthesis

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    Super Computing

    Super Computing

    The U.S. Department of Energy's Oak Ridge National Lab (ORNL) is building the Frontier supercomputer and eight teams of scientists have been chosen by the Oak Ridge Leadership Computing Facility (OLCF) to develop applications for the new machine. One of them will be led by UD's Sunita Chandrasekaran, an assistant professor of computer and information sciences.

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    DOE awards ORNL researchers more than $11 million to advance quantum technologies

    DOE awards ORNL researchers more than $11 million to advance quantum technologies

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    Volker Burkert Named Virginia Outstanding Scientist

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    Chain Reaction Innovations announces expanded call for applications to join its 4th Cohort of innovators at Argonne

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    DOE announces funding for Argonne projects on better materials and chemistry through data science

    DOE announces funding for Argonne projects on better materials and chemistry through data science

    The Department of Energy has announced Argonne National Laboratory will be receiving funding for two new projects in data science to accelerate discovery in chemistry and material sciences.


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    Microbial Evolution: Nature Leads, Nurture Supports

    Microbial Evolution: Nature Leads, Nurture Supports

    Based on an extensive study across environments, from mixed conifer forest to high-desert grassland, the team suggests that microbes aren't so different from larger, more complex forms of life. That is, in determining species traits, nature takes the lead, while nurture plays a supporting role.

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    Tiny, Sugar-Coated Sheets Selectively Target Pathogens

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    Researchers developed molecular flypaper that recognizes and traps viruses, bacteria, and other pathogens.

    Getting Metal Under Graphite's Skin

    Getting Metal Under Graphite's Skin

    Some metals need to be protected from the atmosphere. Exposure leads to damage that ruins their unique properties. Controllably forming metal islands just under the surface of graphite protects the metals. This allows these metals to take on new roles in ultrafast quantum computers. It also means new roles in magnetic, catalytic, or plasmonic materials.

    Atomically Packed Boundaries Resist Cracking

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    Scientists devised specialized X-ray mapping techniques. They determined that boundaries associated with regions where atoms are closely packed together most readily resist cracking. This analysis revealed that when a crack encounters such a boundary, it's deflected to a less direct path and crack growth is slowed.

    End-run Spreads Lithium Throughout Battery Electrodes

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    Scientists used chemically sensitive X-ray microscopy to map lithium transport during battery operation.

    Knowledgebase Is Power for Nuclear Reactor Developers

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    Six new nuclear reactor technologies are planned to commercially deploy between 2030 and 2040. ORNL's Weiju Ren heads a project managing structural materials information. This conversation explores challenges and opportunities in sharing nuclear materials knowledge internationally.

    Excited Atoms Rush Independently to New Positions

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    How atoms react to a sudden burst of light shows scientists how the larger material might act in sensors, data storage devices, and more.


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