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采用量子化学密度泛函方法,对CO2与H及CH3自由基反应进行了理论计算,给出了CO2与H及CH3自由基相互作用的反应机理,提出了CO2与H及CH3自由基作用的4条反应路径.其中以H和CH3自由基进攻CO2的C原子反应为优先路径,主要产物为乙酸,而甲酸甲酯为动力学禁阻产物.计算结果与实验结果相当吻合.为CH4和CO2两步反应合成含氧化合物提供了理论解释和指导.
The reaction of CO2 with H and CH3 radical was theoretically calculated by using quantum chemical density functional theory. The reaction mechanism of interaction between CO2 and H and CH3 radical was given. The interaction between CO2 and H and CH3 radical was proposed. Among them, the reaction of C atom with CO2 attack by H and CH3 radicals is the priority, the main product is acetic acid, and the methyl formate is the forbidden product of kinetics. The calculation results are in good agreement with the experimental results. Step reaction synthesis of oxygen compounds provide a theoretical explanation and guidance.