Adsorption and reaction of surface carbon species on Fe5C2(001)

被引：25

作者：

Cao, Dong-Bo ^{[1
]}

Li, Yong-Wang ^{[1
]}

Wang, Jianguo ^{[1
]}

Jiao, Haijun ^{[1
,2
]}

机构：

[1] Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China

[2] Univ Rostock, Leibniz Inst Katalyse eV, D-18059 Rostock, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 38期

关键词：

D O I：

10.1021/jp803326k

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 adsorption and reaction of carbon atoms on the Fe5C2(001) surface have been computed at four different levels of density functional theory. The formation of surface carbon clusters, carbon chains, and graphitic carbon is favored thermodynamically, and graphitic carbon is the final surface product. With hydrogen available on the surface, however, surface carbon hydrogenation (C + H) is more favored kinetically over its coupling reaction (C + C), and surface CH should be the most favorable species.

引用

页码：14883 / 14890

页数：8

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