Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states

被引：219

作者：

Xin, Hongliang ^{[1
]}

Linic, Suljo ^{[1
]}

机构：

[1] Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 22期

关键词：

OXYGEN REDUCTION; ELECTRONIC-STRUCTURE; TRANSITION-METALS; ELECTROCATALYSTS; REACTIVITY; CATALYSTS; KINETICS; SITES;

D O I：

10.1063/1.3437609

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：

We show that there is a family of adsorbate-substrate systems that do not follow the trends in adsorption energies predicted by the d-band model. A physically transparent model is used to analyze this phenomenon. We found that these adsorbate-substrate pairs are characterized by the repulsive interaction of the substrate d-band with the renormalized adsorbate states. The exceptions to the d-band model are mainly associated with the adsorbates having almost completely filled valence shell, and the substrates with nearly fully occupied d-band, e.g., OH, F, or Cl adsorption on metals and alloys characterized by d(9) or d(10) substrate surface atoms. (C) 2010 American Institute of Physics. [doi:10.1063/1.3437609]

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