Density functional theory in surface chemistry and catalysis

著者: Jens K. Nørskov, Frank Abild‐Pedersen, Felix Studt, Thomas Bligaard - Proceedings of the National Academy of Sciences, PNAS 2011 被引用: 2,528

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.