Pathways for dissociative ethane chemisorption on Pt{110} (1x2) using density functional theory

被引：25

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：

CHEMICAL PHYSICS LETTERS | 2005年 / 413卷 / 4-6期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/j.cplett.2005.07.074

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：

Accurate transition states and pathways for gaseous C2H6 and surface-adsorbed C2H5 dehydrogenation on Pt {110} (1 x 2) have been characterised. The electronic structure is treated within a density functional theory framework, and the transition states are refined using hybrid eigenvector-following with variational eigenvector refinement and tangent space minimisation. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：289 / 293

页数：5

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