CO Adsorption on Fe4C (100), (110), and (111) Surfaces in Fischer-Tropsch Synthesis

被引：27

作者：

Deng, Chun-Mei ^{[1
]}

Huo, Chun-Fang ^{[1
]}

Bao, Li-Li ^{[1
]}

Feng, Gang ^{[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, Shanxi, 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 / 48期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1021/jp805702n

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 of CO at various coverage on the termination surfaces of the low-indexed (100), (110), and (111) surfaces of Fe4C has been performed at the level of density functional theory. It is found that CO prefers to adsorb around Fe atoms. It is also found that there is no significant lateral interaction between the adsorbed CO at 1/4 monolayer (ML) coverage, whereas there is stronger repulsive interaction at I ML for (100) and (110) surfaces, and 1/2 ML for (111) surface. It is also interesting to note that the surface ketenylidene (C=C=O) species on (100) T-Fe/C, (110) (Fe/C), and (111) T-C may be the precursor for CO dissociation. On all surfaces, the adsorbed CO is partially negatively charged, indicating the enhanced electron transfer from the Fe4C Surface to CO, and the more the electron transfer, the stronger the CO activation.

引用

页码：19018 / 19029

页数：12

共 67 条

[1] CARBURIZATION OF SUPPORTED IRON SYNTHESIS CATALYSTS [J].