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

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

来源 :结构化学 | 被引量 : 0次 | 上传用户：maomaoniaoniao

【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

【作 者】

：

CHEN Xiao-Xia 

【机 构】

：

SchoolofChemistryandPharmaceuticalEngineering

【出 处】

：

结构化学

【发表日期】

：

2012年2期

【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 catalysis  MECP  two-state reactivity 

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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 t

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