| Density Functional Study on the Reaction Mechanism for the Reaction of Ni^＋ with Ethane |
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| 引用本文： | ZHANG，Dong－Ju LIU，Cheng－Bu 等. Density Functional Study on the Reaction Mechanism for the Reaction of Ni^＋ with Ethane[J]. 中国化学, 2002, 20(3): 220-226. DOI: 10.1002/cjoc.20020200304 |
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| 作者姓名： | ZHANG，Dong－Ju LIU，Cheng－Bu 等 |
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| 作者单位： | InstituteofTheoreticalChemistry,ShandongUniversity,Jinan,Shandong250100,China |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No.2 0 1330 2 0 ) |
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| 摘 要： | The mechanism of the reaction of Ni^ (^2D) with ethane in the gas-phase was studied by using density functional theory.Both the B3LYP and BLYP functionals with standard all-electron basis sets are used to give the detailed information of the potential energy surface (PES) of [Ni,C2,H6]^ . The mechanisms forming the products CH4 and H2 in the reaction of Ni^ with ethane are proposed.The reductive eliminations of CH4 and H2 are typical addition-elimination reactions.Each of the two reactions consists of two elementary steps:C-C or C-H bond activations to form inserted species followed by isomerizations to from product-like intermediate.The rate determining steps for the elimination reactions of forming CH4 and H2 are the isomerization of the inserted species rather than C-C or C-H bond activations .The elimination reaction of forming H2 was found to be thermodynamically favored compared to that of CH4.
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| 关 键 词： | 反应机理 乙烷 密度函数研究 镍离子 |
Density Functional Study on the Reaction Mechanism for the Reaction of Ni~+ with Ethane |
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| ZHANG,Dong-Ju LIU,Cheng-Bu LIU,Yong-Jun HU,Hai-Quan Institute of Theoretical Chemistry,Shandong University,Jinan,Shandong ,China. Density Functional Study on the Reaction Mechanism for the Reaction of Ni~+ with Ethane[J]. Chinese Journal of Chemistry, 2002, 20(3): 220-226. DOI: 10.1002/cjoc.20020200304 |
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| Authors: | ZHANG Dong-Ju LIU Cheng-Bu LIU Yong-Jun HU Hai-Quan Institute of Theoretical Chemistry Shandong University Jinan Shandong China |
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| Affiliation: | ZHANG,Dong-Ju LIU,Cheng-Bu LIU,Yong-Jun HU,Hai-Quan Institute of Theoretical Chemistry,Shandong University,Jinan,Shandong 250100,China |
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| Abstract: | The mechanism of the reaction of Ni + ( 2D) with ethane in the gas-phase was studied by using density functional theory. Both the B3LYP and BLYP functionals with standard all-electron basis sets are used to give the detailed information of the potential energy surface (PES) of [Ni, C 2, H 6] +. The mechanisms forming the products CH 4 and H 2 in the reaction of Ni + with ethane are proposed. The reductive eliminations of CH 4 and H 2 are typical addition-elimination reactions. Each of the two reactions consists of two elementary steps: C-C or C-H bond activations to form inserted species followed by isomerizations to form product-like intermediate. The rate determining steps for the elimination reactions of forming CH 4 and H 2 are the isomerizations of the inserted species rather than C-C or C-H bond activations. The elimination reaction of forming H 2 was found to be thermodynamically favored compared to that of CH 4. |
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| Keywords: | Ni + C 2H 6 reaction mechanism density functional theory |
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