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National Academy of Sciences, Proceedings of the National Academy of Sciences, 3(108), p. 937-943, 2011

DOI: 10.1073/pnas.1006652108

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Density functional theory in surface chemistry and catalysis

Journal article published in 2011 by Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.