Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

Reuter, Karsten

doi:10.1007/s10562-015-1684-3

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Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

Author(s): Karsten Reuter

Publication date (Electronic): January 18 2016

Journal: Catalysis Letters

Publisher: Springer Nature

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Generalized Gradient Approximation Made Simple

John P Perdew, Kieron Burke, Matthias Ernzerhof (1997)

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Density functional theory in surface chemistry and catalysis.

Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt … (2011)

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.