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Density functional, theory in surface chemistry and catalysis

机译:密度泛函,表面化学和催化理论

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摘要

Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges.
机译:在一些情况下,对过渡金属表面化学反应趋势的理解方面的最新进展使得能够在计算机上设计非均相催化剂。讨论了该领域的当前状态,重点是耦合理论和实验的作用以及未来的挑战。

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    SUNCAT - Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025,Department of Chemical Engineering, Stanford University, Stanford, CA 94305,Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark;

    SUNCAT - Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025,Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark;

    SUNCAT - Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025,Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark;

    Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark;

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