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
Issue
3
Volume
108
Starting page
937
Ending page
943
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 ...
Keywords
MONTE-CARLO-SIMULATION; HETEROGENEOUS CATALYSIS; SELECTIVE HYDROGENATION; 1ST-PRINCIPLES ANALYSIS; ETHYLENE EPOXIDATION; TRANSITION-METALS; OXYGEN-ADSORPTION; NICKEL-CATALYSTS; ALLOY CATALYSTS; 1ST PRINCIPLES
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
SUNCAT People
Jens K. Nørskov,
Frank Abild-Pedersen,
Felix Studt,
Thomas Bligaard