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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.
刊名JOURNAL OF CHEMICAL PHYSICS
2015-10-14
DOI10.1063/1.4932226
143期:14
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]1ST-PRINCIPLES MOLECULAR-DYNAMICS ; STATE-RESOLVED REACTIVITY ; UNIMOLECULAR RATE THEORY ; WAVE BASIS-SET ; QUANTUM DYNAMICS ; CH4 DISSOCIATION ; PT(110)-(1 X-2) ; CHEMISORPTION ; MODE ; ADSORPTION
英文摘要In 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.
语种英语
WOS记录号WOS:000362971600034
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146607
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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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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