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    • Keywords


      Density functional theory; potential energy surface; transition-metal; reaction mechanism.

    • Abstract


      Density functional theory (DFT) calculations have been performed to explore the potential energy surfaces of C-O bond activation in CO2 molecule by gas-phase Mo+ cation and Mo atom, in order to better understanding the mechanism of second-row metal reacting with CO2. The minimum energy reaction path is found to involve the spin inversion in the different reaction steps. This potential energy curve-crossing dramatically affects reaction exothermic. The present results show that the reaction mechanism is insertion-elimination mechanism along the C-O bond activation branch. All the theoretical results not only support the existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction.

    • Author Affiliations


      Deman Han1 Guoliang Dai1 Hao Chen1 Hua Yan1 Junyong Wu1 Chuanfeng Wang1 Aiguo Zhong1

      1. School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai 317000, People’s Republic of China
    • Dates

  • Journal of Chemical Sciences | News

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