Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations

IMR OpenIR

	Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations
	L. Xu; H. Y. Xiao; X. T. Zu
	2005
发表期刊	Chemical Physics
ISSN	0301-0104
卷号	315 期号:1-2 页码:155-160
摘要	A systematic investigation of hydrogen on Ru(0 0 1) surface has been carried out by means of periodic DFT calculations. The calculated vibrational frequencies of 1109 and 785 cm(-1) for H adsorbed in (root 3 x root 3)R30 degrees and 1173 and 905 cm(-1) for H adsorbed in (1 x 1) pattern were attributed to perpendicular and doubly degenerated parallel vibrations of H atoms, respectively. At intermediate coverage three loss peaks of 1138, 904 and 798 cm(-1) were obtained and attributed to symmetric, asymmetric and asymmetric stretching modes. This finding does not support earlier experimental investigations, but agrees well with recent HREELS analysis. Several models for the turn-around in work function change at half saturation coverage, such as adsorption site variation, bond length variation and surface buckling, were not confirmed by our calculations and a new explanation was provided. (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	Ru Hydrogen Adsorption Periodic Dft Calculations Work Function Subsurface Occupation Atomic-hydrogen Ruthenium 001 Sites Relaxation Metals States
URL	查看原文
WOS记录号	WOS:000231166500018
引用统计	被引频次：50[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/321006/35161
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. Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations[J]. Chemical Physics,2005,315(1-2):155-160.
APA	L. Xu,H. Y. Xiao,&X. T. Zu.(2005).Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations.Chemical Physics,315(1-2),155-160.
MLA	L. Xu,et al."Hydrogen adsorption on Ru(001) surface from density-functional periodic calculations".Chemical Physics 315.1-2(2005):155-160.