CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion

	CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion
	Shen, Xiangjian ; Zhang, Zhaojun ; Zhang, Dong H.1
刊名	physical chemistry chemical physics
	2015
卷号	17 期号:38 页码:25499-25504
英文摘要	lattice thermal motion is of great importance because it has a significant effect on molecule activation on metal surfaces. here, we present an in-depth quantum dynamics study of lattice thermal motion for methane dissociation on some static distorted ni(111) surfaces based on an accurate, fourteen-dimensional potential energy surface fitted to similar to 10(5) ab initio energy points. our study reproduces the tendency that the sticking probability of ground state methane increases (decreases) as the lattice atom moves upward (downward), and thus represents the first validation of the applicability of the energy-shifting scheme to polyatomic molecular gas-surface reactions. furthermore, we improve on the linear model proposed by jackson's group and introduce a new model that is applicable to a broad range of surface temperatures.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	surface ; chemisorption ; methane ; mode ; reactivity ; ni(100) ; energy ; bond ; ni
收录类别	SCI
语种	英语
WOS记录号	WOS:000361697400100
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146562]
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	Shen, Xiangjian,Zhang, Zhaojun,Zhang, Dong H.. CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion[J]. physical chemistry chemical physics,2015,17(38):25499-25504.
APA	Shen, Xiangjian,Zhang, Zhaojun,&Zhang, Dong H..(2015).CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion.physical chemistry chemical physics,17(38),25499-25504.
MLA	Shen, Xiangjian,et al."CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion".physical chemistry chemical physics 17.38(2015):25499-25504.