First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(111)2x2 surface

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	First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(111)2x2 surface
	L. Xu; H. Y. Xiao; X. T. Zu
	2006
发表期刊	Chemical Physics
ISSN	0301-0104
卷号	323 期号:2-3 页码:334-340
摘要	Periodic, self-consistent, density functional theory (GGA-PW91) calculations are performed for hydrogen and carbon monoxide coadsorption on Ni(111). It was found that the hollow sites are energetically preferred in pure H/CO adsorption system. In the coadsorbed phase, the best-fit geometry is that CO molecule sits in hcp hollow and hydrogen atom occupies fcc site. The adsorption states and the optimized geometries are found to be in excellent agreement with experimental results. In coadsorption system, the calculations show a blue shift of 36 cm(-1) relative to the pure CO adsorption phase for the CO stretching frequency. The calculated Ni-C stretching frequency shift directions in Ni(111) and Ni(100) are reversed. The Density of State (DOS) analysis has shown that there is charge redistribution in coadsorption system upon hydrogen adsorption on the CO/Ni(111) surface. (c) 2005 Elsevier B.V. All rights reserved.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com
关键词	First-principles Study Co Hydrogen Coadsorption Ni(111) Density-functional Theory Reflection-absorption Spectroscopy X-ray-diffraction Carbon-monoxide Chemisorbed Co Ni(111)-c(4x2)-2co Structure Atmospheric-pressure Vibrational-spectra Adsorption Sites Ni(110)
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WOS记录号	WOS:000237378100019
引用统计	被引频次：9[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34628
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Xu,H. Y. Xiao,X. T. Zu. First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(111)2x2 surface[J]. Chemical Physics,2006,323(2-3):334-340.
APA	L. Xu,H. Y. Xiao,&X. T. Zu.(2006).First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(111)2x2 surface.Chemical Physics,323(2-3),334-340.
MLA	L. Xu,et al."First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(111)2x2 surface".Chemical Physics 323.2-3(2006):334-340.