Density functional theory in surface chemistry and catalysis

Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard
Year of publication: 
Proceedings of the National Academy of Sciences

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 ...

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