Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)
作者： José L. C. Fajín , Francesc Illas , José R. B. Gomes
DOI: 10.1063/1.3149851
关键词:
摘要: The role of the exchange-correlation density functional (PBE, PW91, RevPBE) and surface relaxation in determination adsorption energies, reaction energy barriers, rate constants has been analyzed taking water dissociation on Cu(111) as a test case. PBE PW91 functionals yield similar geometries and, activation but differ significantly from RevPBE results. For each tested, was found to have only minor effect calculated (co)adsorption energies. barriers for are more affected by used, especially case RevPBE, with obvious implications derived constants.
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