A theoretical study of CHx chemisorption on the Ru(0001) surface

被引：87

作者：

Ciobîca, IM

Frechard, F

van Santen, RA

Kleyn, AW

Hafner, J

机构：

[1] Eindhoven Univ Technol, Schuit Inst Catalysis, NL-5600 MB Eindhoven, Netherlands

[2] FOM, Inst Atom & Mol Phys, NL-1098 SJ Amsterdam, Netherlands

[3] Vienna Tech Univ, Inst Theoret Phys, A-1040 Vienna, Austria

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 311卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)00830-1

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 thermodynamics of methane decomposition on the ruthenium(0001) surface has been investigated with ab initio periodic calculations for coverages of 25% and 11%. All surface intermediates are more stable than the gas-phase methane even if the last step of the decomposition path (CH --> C + H) is highly endothermic. Amongst all of the surface species, CH appears to be the most stable, in agreement with experiments. All of the surface species (CHx=3,0 and H) adsorb on three-fold sites. Short-range lateral interactions between CHx=3,0 and H are also considered and are found to be mostly repulsive. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：185 / 192

页数：8

共 26 条

[1] METHANATION OF CARBON-MONOXIDE ON NICKEL AND NICKEL-COPPER ALLOYS [J].