Pathways for dissociative methane chemisorption on Pt{110}-(1x2)

被引：45

作者：

Anghel, AT ^{[1
]}

Wales, DJ ^{[1
]}

Jenkins, SJ ^{[1
]}

King, DA ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW B | 2005年 / 71卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.71.113410

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Two distinct pathways are characterized for dissociative chemisorption of methane on Pt{110}-(1x2). The transition states are obtained to high precision using a fully unconstrained technique involving hybrid eigenvector-following with variational eigenvector refinement and tangent space minimization. The two paths yield products where methyl occupies a ridge atop site, with the dissociated hydrogen in one of two distinct ridge bridge sites. Both pathways involve simultaneous stretching of a C-H bond and deformation of methane bond angles, in agreement with experimentally observed rate enhancement.

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