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Density functional theory in surface chemistry and catalysis

Authors: 
Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard
Year of publication: 
2011
Journal: 
Proceedings of the National Academy of Sciences
DOI: 
10.1073/pnas.1006652108

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 ...

Research Areas: 
Synthetic fuels and chemicals, Rate theory, Theoretical method development, Heterogeneous catalysis, Catalysis informatics, Adsorption models, Analytical applications, Descriptors, Environmental catalysis
Funding sources: 
SUNCAT

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