原子与分子物理学报2013，Vol.30Issue(3)：379-385,7.DOI:10.3969/j.issn.1000-0364.2013.03.007
气相中2Sr+,2Ba+介入N2O与H2反应的理论研究
Theoreticalstudy for the reaction of N2O with H2 mediated by 2Sr+ and 2Ba+ in the gas
冷艳丽 1张建辉 1吴晓鸣 1王永成2
作者信息
- 1. 兰州资源环境职业技术学院冶金工程系,兰州730021
- 2. 西北师范大学化学化工学院,兰州730070
- 折叠
摘要
Abstract
The mechanism of the reaction of N2O (1 Σ+) and H2 (1 Σg+) mediated by cations Sr+ and Ba+ has been investigated by using the UB3LYP density functional theory (DFT) with the relativistic effective core potential (RECP) of basis sets (SDD) for 2Sr+ 、2Ba+ and the 6-311+G(2d,p) basis set for N,O and H on doublet energy surfaces.The geometries for reactants,the transition states and the products are completely optimized.All the transition states are verified by the vibrational analysis and the internal reaction coordinate (IRC) calculations.The energetic span (δE) model coined by Kozuch was applied in this cycle to obtain some kinetic information.TDTS and the TDI were confirmed,and the TOF (E-representation) was calculated by the AUTOF program.Considering thermodynamic factor,the Sr+ and Ba+ have good catalytic function for the reaction of N2O(X1Σ+) + H2(1Σg+) → N2 (1Σg+) + H2O (1A1),but on the kinetics,the products are N2 、SrOH+ (BaOH+) and H.Finally,the decisive role of title reaction is the kinetic aspect.our calculated results are in close agreement with observations.关键词
2Sr+/2Ba+/N2O和H2/反应机理/转化频率(TOF)Key words
2Sr+/2Ba+/N2O and H2/ reaction mechanism/ turnover Frequency (TOF)分类
化学化工引用本文复制引用
冷艳丽,张建辉,吴晓鸣,王永成..气相中2Sr+,2Ba+介入N2O与H2反应的理论研究[J].原子与分子物理学报,2013,30(3):379-385,7.
