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题名: CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion
作者: Shen, Xiangjian;  Zhang, Zhaojun;  Zhang, Dong H.1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2015
DOI: 10.1039/c5cp04229a
卷: 17, 期:38, 页:25499-25504
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: SURFACE ;  CHEMISORPTION ;  METHANE ;  MODE ;  REACTIVITY ;  NI(100) ;  ENERGY ;  BOND ;  NI
语种: 英语
WOS记录号: WOS:000361697400100
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146562
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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