Chemisorbed atomic oxygen inducing Pd segregation in PdAu(111) alloy: Energetic and electronic DFT analysis

被引：40

作者：

Guesmi, Hazar ^{[1
]}

Louis, Catherine ^{[1
]}

Delannoy, Laurent ^{[1
]}

机构：

[1] Univ Paris 06, Lab React Surface, CNRS, UMR 7197, F-75252 Paris, France

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 503卷 / 1-3期

关键词：

NEAR-ATMOSPHERIC PRESSURES; INITIO MOLECULAR-DYNAMICS; SURFACE FREE-ENERGIES; AUGMENTED-WAVE METHOD; SELECTIVE HYDROGENATION; ULTRAHIGH-VACUUM; PALLADIUM-GOLD; CO OXIDATION; BASIS-SET; METALS;

D O I：

10.1016/j.cplett.2010.12.064

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Segregation energies of isolated Pd in PdAu(1 1 1) alloy are investigated by DFT calculations as a function of the oxygen coverage. Segregation of Pd is found to be oxygen-coverage dependent. While for 'clean' PdAu(1 1 1), Pd prefers to be in the bulk, in the presence of more than 1/3 ML of oxygen, Pd meanly segregates to the surface. The analysis of Pd d-band provides evidence of strong Pd-O affinity. The understanding of such behaviour is of interest in the field of heterogeneous catalysis because of the lack of information about the surface ordering in bimetallic alloys in the presence of reactive gas. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：97 / 100

页数：4

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