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
Volume108
Issue number3
Pages (from-to)937-943
ISSN0027-8424
DOIs
StatePublished - 2011
Peer-reviewedYes
CitationsWeb of Science® Times Cited: 159
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