A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru

被引：64

作者：

Ge, Q

Neurock, M ^{[1
]}

Wright, HA

Srinivasan, N

机构：

[1] Univ Virginia, Dept Chem Engn, Charlottesville, VA 22903 USA

[2] Conoco Inc, Refining Technol Grp, Ponca City, OK 74602 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2002年 / 106卷 / 11期

关键词：

D O I：

10.1021/jp013231g

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 coupling of CH (methylidyne) and CH2 (methylene), to form CHCH2 (vinyl), over Co and Ru surfaces has been studied with the nonlocal gradient-corrected density functional theory slab calculations. The results show that this reaction is slightly exothermic on Co while endothermic on Ru within a (2 x 2) surface unit cell. Transition states were isolated on both surfaces, and the reaction barriers were found to be 55.9 and 116.5 kJ/mol on Co and Ru, respectively. The structures of the transition state on the two metal surfaces are similar; both involve the formation of a multicentered bond.

引用

页码：2826 / 2829

页数：4

共 24 条

[1] Mimicking aspects of heterogeneous catalysis: Generating, isolating, and reacting proposed surface intermediates on single crystals in vacuum [J].