Theoretical study on the mechanism of the reaction of CH4+MgO
文献类型：期刊论文
| 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
 |
| 出版日期 | 2003-04-03 |
| 卷号 | 107期号:13页码:2316-2323 |
| 产权排序 | 3;7 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 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 |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000181921900022 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/82923]  |
| 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.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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Hu, CW.,Yang, HQ.,Wong, NB.,Chen, YQ.,Gong, MC.,...&Li, WK.(2003).Theoretical study on the mechanism of the reaction of CH4+MgO.journal of physical chemistry a,107(13),2316-2323. |
| MLA | Hu, CW,et al."Theoretical study on the mechanism of the reaction of CH4+MgO".journal of physical chemistry a 107.13(2003):2316-2323. |
入库方式： OAI收割
来源：大连化学物理研究所
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