Mechanism of the water-gas shift reaction over Cu(110), Cu(111) and Cu(100) surfaces: an AM1-d study

被引：29

作者：

Jakdetchai, O ^{[1
]}

Nakajima, T ^{[1
]}

机构：

[1] Shinshu Univ, Dept Chem & Mat Engn, Grad Sch Sci & Technol, Nagano 3808553, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 619卷

关键词：

AM1; water-gas shift; Cu(110); Cu(111); Cu(100);

D O I：

10.1016/S0166-1280(02)00410-4

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：

The mechanism of the water-gas shift (WGS) reaction on Cu(110), Cu(111) and Cu(100) surfaces was studied using an AM1 method. In all planes, our calculations show that the reaction proceeds in the surface redox mechanism, and the intermediates are surface hydroxide (OHa) and surface oxygen adatom (O-a). The rate determining step is O-H bond cleavage in OHa. The production Of O-a is varied depending on the structure of copper surfaces: on Cu(110) and Cu(111), O-a is produced from two OH, while on Cu(100), Oa is produced from dissociation of OHa. The produced O-a is reduced by gaseous CO to produce CO2 (Eley-Rideal mechanism). (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：51 / 58

页数：8

共 31 条

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