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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 challen...
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| Hauptverfasser: | , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
National Academy of Sciences
2011
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3024687/ https://ncbi.nlm.nih.gov/pubmed/21220337 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1006652108 |
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