DOI: 10.1073/pnas.1006652108 ISSN:
Density functional theory in surface chemistry and catalysis
Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard- Multidisciplinary
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.