Oxidation of hydrocarbons at surface defects: Unprecedented confirmation of the oxomethylidyne pathway on a stepped Rh surface

被引：4

作者：

Bhattacharjee, Tanushree ^{[1
]}

Inderwildi, Oliver R. ^{[2
]}

Jenkins, Stephen J. ^{[2
]}

Riedel, Uwe ^{[1
]}

Warnatz, Juergen ^{[1
]}

机构：

[1] Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 24期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1021/jp8026594

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 pathway of methylidyne (CH) oxidation on Rh{211} was studied using plane wave density functional theory (DFT) slab calculations and microkinetic simulations. We present ample evidence that the direct decomposition and oxidation mechanism is not the main reaction route to sythesis gas especially during light-off of catalysts. We characterize the transition state for the surface oxidation of CH to oxomethylidyne (CHO) species and subsequent decomposition to CO and H as products to establish the minimum energy pathway.

引用

页码：8751 / 8753

页数：3

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