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: Theoretical study on the mechanism of the reaction of CH4+MgO
作者: Hu, CW;  Yang, HQ;  Wong, NB;  Chen, YQ;  Gong, MC;  Tian, AM;  Li, C;  Li, WK
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2003-04-03
DOI: 10.1021/jp021953h
卷: 107, 期:13, 页:2316-2323
收录类别: SCI
文章类型: Article
部门归属: 503
项目归属: 503
产权排名: 3;7
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The reactions of (1) CH4 + MgO --> MgOH. + CH3. and (2) CH4 + MgO --> Mg + CH3OH have been studied on the singlet spin state potential energy surface at the MP2/6-311+G(2d,2p) level. These two reaction channels, both involving intermediates and transition states, have been rationalized by the structures of the species involved, natural bond orbital (NBO), and vibrational frequency analysis. We have considered two initial interacting models between CH4 and MgO: a collinear C-H approach to the O end of the MgO forming the MgOCH4 complex with C-3nu symmetry and three hydrogen atoms of the methane point to the Mg end of the MgO forming the OMgCH4 complex with C-1 symmetry. The calculations predict that reactions 1 and 2 are exothermic by 39.8 and 86.5 kJ mol(-1), respectively. Also, the former reaction proceeds more easily than the latter, and the complex HOMgCH3 is energetically preferred in the reaction of MgO + CH4.
关键词[WOS]: MAGNESIUM-OXIDE CATALYST ;  LI-DOPED MGO ;  GAS-PHASE ;  PARTIAL OXIDATION ;  HYDROGEN ABSTRACTION ;  ELECTRONIC-STRUCTURE ;  METHANE ADSORPTION ;  RADICAL FORMATION ;  METHYL RADICALS ;  AB-INITIO
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000181921900022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/82923
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:
File Name/ File Size Content Type Version Access License
2003W74I769K9R.pdf(169KB)----开放获取--View 联系获取全文

作者单位: 1.Sichuan Univ, Fac Chem, Sichuan Key Lab Green Chem & Technol, Chengdu 610064, Sichuan, Peoples R China
2.City Univ Hong Kong, Dept Biol & Chem, Hong Kong, Hong Kong, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
4.Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China

Recommended Citation:
Hu, CW,Yang, HQ,Wong, NB,et al. Theoretical study on the mechanism of the reaction of CH4+MgO[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2003,107(13):2316-2323.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Hu, CW]'s Articles
 [Yang, HQ]'s Articles
 [Wong, NB]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Hu, CW]‘s Articles
 [Yang, HQ]‘s Articles
 [Wong, NB]‘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 
文件名: 2003W74I769K9R.pdf
格式: Adobe PDF
此文件暂不支持浏览
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