Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method
文献类型：期刊论文
| 作者 | Shen, Xiangjian1; Chen, Jun ; Zhang, Zhaojun; Shao, Kejie; Zhang, Dong H.
|
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2015-10-14 |
| 卷号 | 143期号:14 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000362971600034 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146607]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：大连化学物理研究所
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