A DFT study on CO oxidation over Co3O4

被引：178

作者：

Broqvist, P

Panas, I ^{[1
]}

Persson, H

机构：

[1] Chalmers Univ Technol, Dept Appl Biol, SE-41296 Gothenburg, Sweden

[2] Chalmers Univ Technol, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden

[3] Chalmers Univ Technol, Dept Inorgan Environm Chem, SE-41296 Gothenburg, Sweden

来源：

JOURNAL OF CATALYSIS | 2002年 / 210卷 / 01期

关键词：

D O I：

10.1006/jcat.2002.3678

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 pilot investigation regarding the CO oxidation mechanism at the Co3O4(110) surface is performed by means of first-principles calculations based on density functional theory. Preferred adsorption of CO is found to occur at a surface Co3+ site. A possible mechanism for CO2(g) formation of the Mars-van Krevelen type is also looked into via the monitoring of two inequivalent oxygen abstraction routes. Experimental observations regarding partial surface deactivation are discussed based on surface intermediates. The oxidative property of the CO3O4 substrate, i.e., Co3+ + e- --> Co2+, is found to be crucial for the O abstraction step. This implies that CoAl2O4 is inactive in CO oxidation, in agreement with experiment. (C) 2002 Elsevier Science (USA).

引用

页码：198 / 206

页数：9

共 31 条

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