Open AccessDensity functional theory in surface chemistry and catalysis
Author(s) -
Jens K. Nørskov,
Frank AbildPedersen,
Felix Studt,
Thomas Bligaard
Publication year - 2011
Publication title -
proceedings of the national academy of sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.011
H-Index - 771
eISSN - 1091-6490
pISSN - 0027-8424
DOI - 10.1073/pnas.1006652108
Subject(s) - reactivity (psychology) , density functional theory , chemistry , field (mathematics) , nanotechnology , catalysis , computational chemistry , biochemical engineering , materials science , engineering , organic chemistry , mathematics , pure mathematics , pathology , alternative medicine , medicine
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.
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