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Density functional theory in surface chemistry and catalysis
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Journal Article
Density functional theory in surface chemistry and catalysis
2011
Overview
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.
Publisher
National Academy of Sciences,National Acad Sciences
Subject
