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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
DOI10.1039/c5cp04229a
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
关键词[WOS]SURFACE ; CHEMISORPTION ; METHANE ; MODE ; REACTIVITY ; NI(100) ; ENERGY ; BOND ; NI
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.
语种英语
WOS记录号WOS:000361697400100
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被引频次:23[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146562
专题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
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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.
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