DICP OpenIR
CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion
Shen, Xiangjian; Zhang, Zhaojun; Zhang, Dong H.1
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c5cp04229a
Volume17Issue:38Pages:25499-25504
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordSURFACE ; CHEMISORPTION ; METHANE ; MODE ; REACTIVITY ; NI(100) ; ENERGY ; BOND ; NI
AbstractLattice 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.
Language英语
WOS IDWOS:000361697400100
Citation statistics
Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146562
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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