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Density Functional Theory in Surface Science and Heterogeneous Catalysis

Published online by Cambridge University Press:  31 January 2011

J.K. Nørskov ,
M. Scheffler  and
H. Toulhoat
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Abstract

Solid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large amount of experimental data gathered during the last decades. This article shows how density functional theory can be used to describe the state of the surface during reactions and the rate of catalytic reactions. It will also show how we are beginning to understand the variation in catalytic activity from one transition metal to the next. Finally, the prospects of using calculations to guide the development of new catalysts in industry will be discussed.

Keywords

catalyticsimulationsurface reaction
Type
Research Article
Information
MRS Bulletin , Volume 31 , Issue 9: Density Functional Theory in Materials Research , September 2006 , pp. 669 - 674
Copyright
Copyright © Materials Research Society 2006

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