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Journal article

Density functional theory in surface chemistry and catalysis

In Proceedings of the National Academy of Sciences of the United States of America — 2011, Volume 108, Issue 3, pp. 937-943

By Nørskov, Jens Kehlet^1,2; Abild-Pedersen, Frank²; Studt, Felix²; Bligaard, Thomas^1,2

From

Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark¹

Department of Physics, Technical University of Denmark²

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.

Language:	English
Publisher:	National Academy of Sciences
Year:	2011
Pages:	937-943
ISSN:	10916490 and 00278424
Types:	Journal article
DOI:	10.1073/pnas.1006652108
ORCIDs:	Nørskov, Jens Kehlet and Bligaard, Thomas

Keywords

Catalysis Chemistry, Physical Kinetics Metals Models, Chemical Surface Properties

Density functional theory in surface chemistry and catalysis

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