Theoretical study on the dehydrogenation reaction of H2S by ScS+ (1Σ+)

被引：13

作者：

Gao, SL ^{[1
]}

Xu, JL ^{[1
]}

Xie, XG ^{[1
]}

机构：

[1] Yunnan Univ, Dept Chem, Kunming 650091, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 724卷 / 1-3期

关键词：

B3lYP; dehydrogenation; H2S; ScS+;

D O I：

10.1016/j.theochem.2005.03.007

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The dehydrogenation reaction of H2S by the (1)Sigma(+) ground state of ScS+:ScS+ + H2S -> SCS2 + H-2 in the gas phase has been studied by using density functional theory (DFT) at B3LYP/DZVP level. It is found that the reaction has a two-step-reaction mechanism which involved two H atoms shift reactions from S1 to Sc+ via the transition state TS1 and TS2, respectively. The reaction proceeds via TS1 for the migration of the first hydrogen is the rate-determining step and the activation energy is 34.1 kcal/mol at B3LYP/DZVP level relative to the reactants. The calculated reaction heat is -8.7 kcal/mol and indicates the exothermicity of the reaction. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：9 / 14

页数：6

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