Chain growth mechanism in Fischer-Tropsch synthesis: A DFT study of C-C coupling over Ru, Fe, Rh, and Re surfaces

被引：120

作者：

Cheng, Jun ^{[1
]}

Hu, P. ^{[1
]}

Ellis, Peter ^{[2
]}

French, Sam ^{[2
]}

Kelly, Gordon ^{[3
]}

Lok, C. Martin ^{[3
]}

机构：

[1] Queens Univ Belfast, Sch Chem, Belfast BT9 5AG, Antrim, North Ireland

[2] Johnson Matthey Technol Ctr, Reading RG4 9NH, Berks, England

[3] Johnson Matthey Technol Ctr, Billingham TS23 1LB, Cleveland, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 15期

关键词：

D O I：

10.1021/jp711051e

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：

A quantitative approach is used to understand the chain growth mechanism in FT synthesis on the Ru, Fe, Rh, and Re surfaces. The C-C coupling reactions are extensively calculated on the stepped metal surfaces. Combining the coupling barriers and reactant stabilities, we investigate the reaction rates of all possible C, + C-1 coupling pathways on the metal surfaces. It is found that (i) all the transition-state structures are similar on these surfaces, while some coupling barriers are very different; (ii) the dominant chain growth pathways on these surfaces are different: C + CH and CH + CH on Rh and Ru surfaces, C + CH3 on Fe surface, and C + CH on Re surface. The common features of the major coupling reactions together with those on the Co surface are also discussed.

引用

页码：6082 / 6086

页数：5

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