Density functional theory in surface chemistry and catalysis

Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard

2011Published

2.5KCitations

0References

journal articleType

Abstract

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.

Journal: Proceedings of the National Academy of Sciences

Publisher: National Academy of Sciences

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