| Theoretical Study on the Mechanism of VO2^＋ ＋ H2 Reaction in the Gas Phase |
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| 引用本文： | 陈晓霞.Theoretical Study on the Mechanism of VO2^＋ ＋ H2 Reaction in the Gas Phase[J].结构化学,2012,31(2):161-166. |
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| 作者姓名： | 陈晓霞 |
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| 作者单位： | School of Chemistry and Pharmaceutical Engineering, Sichuan University of Science & Engineering |
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| 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.
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| 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 |
Theoretical Study on the Mechanism of VO2^＋ ＋ H2 Reaction in the Gas Phase |
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| CHEN Xiao-Xia.Theoretical Study on the Mechanism of VO2^＋ ＋ H2 Reaction in the Gas Phase[J].Chinese Journal of Structural Chemistry,2012,31(2):161-166. |
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| Authors: | CHEN Xiao-Xia |
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| Institution: | School of Chemistry and Pharmaceutical Engineering, Sichuan University of Science ＆ Engineering, Zigong, Sichuan 643000, China |
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| Abstract: | 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. |
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| Keywords: | catalysis MECP two-state reactivity FMO |
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