期刊
SURFACE SCIENCE
卷 573, 期 3, 页码 464-473出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2004.10.015
关键词
carbon monoxide; platinum; single crystal surfaces; catalysis; density functional calculations
The adsorption of CO on the Pt(111) surface in a (root3 x root3) pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model the system. The Perdew-Wang functional incorrectly gives the fcc site as the most favorable adsorption site, in accord with a set of previous studies. The B3LYP functional gives the top site as the preferred site. This confirms results from cluster studies where it was suggested that the different splitting, dependent on the functional, between highest occupied and lowest unoccupied molecular orbital, could be the reason for this change of the adsorption site. This is supported by an analysis based on the projected density of states and the Mulliken population. (C) 2004 Elsevier B.V. All rights reserved.
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