期刊
CHEMICAL PHYSICS LETTERS
卷 534, 期 -, 页码 54-57出版社
ELSEVIER
DOI: 10.1016/j.cplett.2012.03.031
关键词
-
资金
- National Computing Facilities Foundation NCF [SH-034-11]
- Netherlands Organisation for Scientific Research [ECHO 700.59.041]
Via the formation process of the adsorbed intermediates formyl (HCO) and hydroxy-carbene (COH), the thermodynamics of the hydrogen-assisted CO dissociation on Fe(310) is investigated by means of first-principles total-energy calculations. A comparison with direct CO dissociation in the presence of coadsorbed atomic hydrogen leads to the conclusion that the direct process is the only thermodynamically viable route for CO dissociation on Fe(310), with strongly endothermic formation energies for both intermediates, HCO and COH. (C) 2012 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据