Density functional theory in surface chemistry and catalysis

Publication: Research - peer-reviewJournal article – Annual report year: 2011

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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.
Original languageEnglish
JournalNational Academy of Sciences. Proceedings
Publication date2011
Volume108
Issue3
Pages937-943
ISSN0027-8424
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 101
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