Journal article
Density functional theory in surface chemistry and catalysis
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.
Language: | English |
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Publisher: | National Academy of Sciences |
Year: | 2011 |
Pages: | 937-943 |
ISSN: | 10916490 and 00278424 |
Types: | Journal article |
DOI: | 10.1073/pnas.1006652108 |
ORCIDs: | Nørskov, Jens Kehlet and Bligaard, Thomas |