CO2-reforming of methane on transition metal surfaces

被引：88

作者：

Hei, MJ

Chen, HB

Yi, J

Lin, YJ

Lin, YZ

Wei, G

Liao, DW ^{[1
]}

机构：

[1] Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China

[2] Xiamen Univ, Inst Phys Chem, Xiamen 361005, Peoples R China

[3] Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

来源：

SURFACE SCIENCE | 1998年 / 417卷 / 01期

基金：

中国国家自然科学基金;

关键词：

carbon dioxide; catalysis; chemisorption; methane; semi-empirical models and model calculation; solid-gas interfaces; surface chemical reaction; surface energy;

D O I：

10.1016/S0039-6028(98)00663-3

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 mechanisms of CO2-reforming of methane on Cu(111), Ni(111), Pd(111), Pt(111), Rh(111), Ru(001), Ir(111) and Fe(110) have been investigated by the the unity bond index-quadratic exponential potential (UBI-QEP) method. This method was named as the bond order conservation Morse potential (BOC-MP) approach before, but it has been generalized and renamed now. The heats of chemisorption (Q) for all involved adspecies, activation barriers (Delta E) and enthalpy changes (Delta H) for forward and reverse reactions were evaluated. The calculations indicated that both the dissociation of CH, and the dissociation of CO, are rate-determining steps and that they are promoted by each other. A small amount of OH radical may account for the lower activity for the CO2-reforming of methane. The activity sequence of catalysts is Fe>Ni>Rh>Ru>Ir>Pd>Pt>Cu. The most appropriate catalyst for CO2-reforming is Ru. The most suitable non-noble catalyst is Ni. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：82 / 96

页数：15

共 44 条

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