Theoretical study on the reaction of W+ with CO2 in the gas phase
文献类型：期刊论文
| 作者 | Yang, Xiao-Yan; Wang, Yong-Cheng; Geng, Zhi-Yuan; Liu, Ze-Yu; Wang, Han-Qin |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2007-04-01 |
| 卷号 | 807期号:1-3页码:49-54 |
| 关键词 | Two-state Reactivity Potential Energy Surfaces Crossing Points (Cps) Insertion-elimination Mechanism Endothermic Process |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2006.12.017 |
| 英文摘要 | The reaction pathway and energies for the gas-phase CO2-CO conversion by W+ are discussed from density functional theory (DFT) UB3LYP calculation at the relativistic effective core potential (ECP) of Stuttgart basis sets with W+ and 6-311 +G(2d) with CO2. The reaction mechanism between W+ and CO2 is an insertion-elimination mechanism. The W+ inserts with no energy barrier into a CO bond resulting in an OWCO+ insertion product. The intrinsic reaction coordinate for the insertion process has been defined and the reaction mechanism has been investigated by analyzing various structures along this path. Crossing points (CPs) are localized, and possible spin inversion processes are discussed by means of the intrinsic reaction coordinate (IRC) approach. (c) 2007 Published by Elsevier B.V. |
| 语种 | 英语 |
| WOS记录号 | WOS:000245698600007 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/62003]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, Yong-Cheng |
| 作者单位 | 1.NW Normal Univ, Coll Chem & Chem Engn, Gansu Key Lab Polymer Mat, Lanzhou 730070, Gansu, Peoples R China 2.Chinese Acad Sci, Inst Chem & Phys, Lanzhou 730070, Gansu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Xiao-Yan,Wang, Yong-Cheng,Geng, Zhi-Yuan,et al. Theoretical study on the reaction of W+ with CO2 in the gas phase[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2007,807(1-3):49-54. |
| APA | Yang, Xiao-Yan,Wang, Yong-Cheng,Geng, Zhi-Yuan,Liu, Ze-Yu,&Wang, Han-Qin.(2007).Theoretical study on the reaction of W+ with CO2 in the gas phase.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,807(1-3),49-54. |
| MLA | Yang, Xiao-Yan,et al."Theoretical study on the reaction of W+ with CO2 in the gas phase".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 807.1-3(2007):49-54. |
入库方式： OAI收割
来源：化学研究所
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