Density functional theory in surface chemistry and catalysis
Jens K. NørskovCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, DenmarkFrank Abild‐PedersenCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, DenmarkFelix StudtCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, DenmarkThomas BligaardCenter for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark
2011en
ABI
Аннотация
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.
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