Theoretical Study on the Mechanism of VO2^＋ ＋ H2 Reaction in the Gas Phase

• 来源期刊: 结构化学
• 学科: 工学
• 关键词: 反应机制 摄氧量 气相 H2 密度泛函理论 内禀反应坐标 前线分子轨道 计算结果
• 年，卷（期）: 2012,（2）
• 页码范围: 161-166
• 页数: 6页
• 分类号: O561.5|TS255.44
• 语种: 英文

摘要

The mechanism of VO2＋ ＋ H2 reaction in the gas phase was investigated by using density functional theory （DFT） at the CCSD//B3LYP/6-311G（2d, p） level. According to our calculation results, the different reaction mechanisms were found for the singlet and triplet potential energy surfaces （PESs）. Especially, the crossing points （CPs） among different PESs were located by means of the intrinsic reaction coordinate （IRC） approach presented by Yoshizawa et al., and the structures and energies of the corresponding minimum energy crossing points （MECPs） were obtained by the mathematical algorithm proposed by Harvey et al. Finally, the frontier molecular orbital （FMO） interaction analyses about MECP1 and MECP2 were used to prove our calculation results.