Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix

被引：76

作者：

Balbuena, PB ^{[1
]}

Altomare, D

Agapito, L

Seminario, JM

机构：

[1] Univ S Carolina, Dept Chem Engn, Columbia, SC 29208 USA

[2] Univ S Carolina, Dept Elect Engn, Columbia, SC 29208 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 49期

关键词：

D O I：

10.1021/jp035729j

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：

A systematic evaluation of the oxygen molecule dissociation on metal and metal alloy surfaces is performed to deter-mine optimal catalytic materials for oxygen dissociation. The study focuses on the physical, chemical, and electrical characteristics at the oxygen-metal interface where the effects of the oxygen molecule and the metal atoms in its neighborhood, as well as the effects of the extended and continuum nature of the catalyst, are considered through the use of molecular and extended ab initio procedures interconnected by a Green function formalism to account for the interfacial characteristics.

引用

页码：13671 / 13680

页数：10

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