期刊
SURFACE SCIENCE
卷 603, 期 5, 页码 794-801出版社
ELSEVIER
DOI: 10.1016/j.susc.2009.01.021
关键词
Density functional calculations; Adsorption; Atom-solid interactions; Chemisorptions; Oxygen; Platinum; Gold
资金
- Department of Energy Office of Basic Energy Science [DOE-BES DEFG0207ER15919]
Using density functional theory (DFT) we studied the adsorption of oxygen on gold and platinum fcc (1 1 1) surfaces as a function of coverage. We show how increasing coverages of oxygen atoms lead to a broadening of the surface atom d-bands and a consequent reduction in the average energy of the d-band center due to conservation of the d-band filling. The reduction in the energy of the d-band center leads to a correlated increase (weakening) in the adsorption energy. This underlying electronic structure relationship exists on both the gold and platinum surfaces, and we show that the coverage dependent adsorption energies of oxygen on these two surfaces are related by a simple near-linear correlation. (c) 2009 Elsevier B.V. All rights reserved.
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