Validity of the site-averaging approximation for modeling the dissociative chemisorption of H-2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces

	Validity of the site-averaging approximation for modeling the dissociative chemisorption of H-2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces
	Liu, Tianhui ; Fu, Bina 1; Zhang, Dong H.
刊名	journal of chemical physics
	2014-11-21
卷号	141 期号:19
英文摘要	a new finding of the site-averaging approximation was recently reported on the dissociative chemisorption of the hcl/dcl+au(111) surface reaction [t. liu, b. fu, and d. h. zhang, j. chem. phys. 139, 184705 (2013); j. chem. phys. 140, 144701 (2014)]. here, in order to investigate the dependence of new site-averaging approximation on the initial vibrational state of h-2 as well as the pes for the dissociative chemisorption of h-2 on cu(111) surface at normal incidence, we carried out six-dimensional quantum dynamics calculations using the initial state-selected time-dependent wave packet approach, with h-2 initially in its ground vibrational state and the first vibrational excited state. the corresponding four-dimensional site-specific dissociation probabilities are also calculated with h-2 fixed at bridge, center, and top sites. these calculations are all performed based on two different potential energy surfaces (pess). it is found that the site-averaging dissociation probability over 15 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability for h-2 (v = 0) and (v = 1) on the two pess. (c) 2014 aip publishing llc.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	diatomic molecule ; vibrational-excitation ; adsorption energetics ; metal-surfaces ; solid-surface ; scattering ; representation ; desorption ; ni(111) ; ni(100)
收录类别	SCI
语种	英语
WOS记录号	WOS:000345514700019
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145418]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Liu, Tianhui,Fu, Bina,Zhang, Dong H.. Validity of the site-averaging approximation for modeling the dissociative chemisorption of H-2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces[J]. journal of chemical physics,2014,141(19).
APA	Liu, Tianhui,Fu, Bina,&Zhang, Dong H..(2014).Validity of the site-averaging approximation for modeling the dissociative chemisorption of H-2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces.journal of chemical physics,141(19).
MLA	Liu, Tianhui,et al."Validity of the site-averaging approximation for modeling the dissociative chemisorption of H-2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces".journal of chemical physics 141.19(2014).