Investigation of the active sites of CO2 hydrogenation to methanol over a Cu-based catalyst by the UBI-QEP approach

被引：21
作者：
Wang, GC
Zhao, YZ
Cai, ZS
Pan, YM
Zhao, XZ [1 ]
Li, YW
Sun, YH
Zhong, B
机构：
[1] Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China
[2] Educ Coll Henan Puyang, Puyang 47000, Peoples R China
[3] Chinese Acad Sci, Inst Coal Chem, Taiyuan 030001, Peoples R China
来源：
SURFACE SCIENCE | 2000年 / 465卷 / 1-2期
关键词：
alcohols; carbon dioxide; catalysis; copper; hydrogen molecule; models of surface kinetics; surface energy;
D O I：
10.1016/S0039-6028(00)00660-9
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：
Activation energies of elementary reactions in the methanol synthesis from CO2/H-2 over clean and oxygen-modified Cu (100) surfaces have been calculated using the Unity Bond Index-Quadratic Exponental Potential approach. By comparison of the energies at different coverages of oxygen, it was found that there is a volcano-shaped relation between the coverage of oxygen on the Cu (100) surface and the reaction activity, suggesting that a ratio of Cu+/Cu-o species on the surface controls the catalytic activity. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：51 / 58
页数：8
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