Density functional theory in surface chemistry and catalysis

Jens Kehlet Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard

Research output: Contribution to journalJournal articlepeer-review


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
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number3
Pages (from-to)937-943
Publication statusPublished - 2011


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