Theory of C2Hx species on Pt{110}(1 x 2):: Structure, stability, and thermal chemistry

被引：18

作者：

Anghel, AT ^{[1
]}

Jenkins, SJ ^{[1
]}

Wales, DJ ^{[1
]}

King, DA ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 09期

关键词：

D O I：

10.1021/jp055128n

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 C2Hx (x = 0-5) hydrocarbon fragments on Pt{110}(1 x 2) has been investigated using calculations based on density functional theory. For all the species, the most stable adsorption site identified completes the tetravalency of each carbon atom and involves the maximum possible number of Pt atoms subject to that constraint. The most stable adsorption sites for C2Hx fragments of stoichiometry x = 2-5 involve ridge atoms, while trough sites stabilize C2H and C-2 species. The relative stability of the fragments involved is compared via a free energy picture.

引用

页码：4147 / 4156

页数：10