中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method
作者: Shen, Xiangjian1;  陈俊;  Zhang, Zhaojun;  Shao, Kejie;  Zhang, Dong H.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-10-14
DOI: 10.1063/1.4932226
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000362971600034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146607
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Shen, Xiangjian]'s Articles
 [Chen, Jun]'s Articles
 [Zhang, Zhaojun]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Shen, Xiangjian]‘s Articles
 [Chen, Jun]‘s Articles
 [Zhang, Zhaojun]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace