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Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method
Shen, Xiangjian1; Chen, Jun; Zhang, Zhaojun; Shao, Kejie; Zhang, Dong H.
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2015-10-14
DOI10.1063/1.4932226
Volume143Issue:14
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS Keyword1ST-PRINCIPLES MOLECULAR-DYNAMICS ; STATE-RESOLVED REACTIVITY ; UNIMOLECULAR RATE THEORY ; WAVE BASIS-SET ; QUANTUM DYNAMICS ; CH4 DISSOCIATION ; PT(110)-(1 X-2) ; CHEMISORPTION ; MODE ; ADSORPTION
AbstractIn the present work, we develop a highly accurate, fifteen-dimensional potential energy surface (PES) of CH4 interacting on a rigid flat Ni(111) surface with the methodology of neural network (NN) fit to a database consisted of about 194 208 ab initio density functional theory (DFT) energy points. Some careful tests of the accuracy of the fitting PES are given through the descriptions of the fitting quality, vibrational spectrum of CH4 in vacuum, transition state (TS) geometries as well as the activation barriers. Using a 25-60-60-1 NN structure, we obtain one of the best PESs with the least root mean square errors: 10.11 meV for the entrance region and 17.00 meV for the interaction and product regions. Our PES can reproduce the DFT results very well in particular for the important TS structures. Furthermore, we present the sticking probability S-0 of ground state CH4 at the experimental surface temperature using some sudden approximations by Jackson's group. An in-depth explanation is given for the underestimated sticking probability. (C) 2015 AIP Publishing LLC.
Language英语
WOS IDWOS:000362971600034
Citation statistics
Cited Times:34[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146607
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,Chen, Jun,Zhang, Zhaojun,et al. Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method[J]. JOURNAL OF CHEMICAL PHYSICS,2015,143(14).
APA Shen, Xiangjian,Chen, Jun,Zhang, Zhaojun,Shao, Kejie,&Zhang, Dong H..(2015).Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method.JOURNAL OF CHEMICAL PHYSICS,143(14).
MLA Shen, Xiangjian,et al."Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method".JOURNAL OF CHEMICAL PHYSICS 143.14(2015).
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