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Theoretical Study of the Mechanism for CO 2 Hydrogenation to Methanol Catalyzed by trans -RuH 2 (CO)(dpa)

机译：反式-RuH 2（CO）（dpa）催化CO 2加氢制甲醇机理的理论研究

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In this work, the reaction mechanism for the conversion of CO 2 and H 2 to methanol has been researched by density functional theory (DFT). The production of methanol from CO 2 and H 2 is catalyzed by a univocal bifunctional pincer-type complex trans -RuH 2 (CO)(dpa) (dpa = bis-(2-diphenylphosphinoethyl)amine). The reaction mechanism includes three continuous catalytic processes: (1) CO 2 is converted to formic acid; (2) formic acid is converted to formaldehyde and water; (3) formaldehyde is converted to methanol. By computing the catalytic processes, we have shown that the rate-limiting step in the whole process is the direct cleavage of H 2 . The calculated largest free energy barrier is 21.6 kcal/mol. However, with the help of water, the free energy barrier can be lowered to 12.7 kcal/mol, which suggests viability of trans -RuH 2 (CO)(dpa) as a catalyst for the direct conversion of CO 2 and H 2 to methanol.
机译：在这项工作中，已经通过密度泛函理论（DFT）研究了CO 2和H 2转化为甲醇的反应机理。由单壳双官能钳型配合物反式-RuH 2（CO）（dpa）（dpa =双-（2-二苯基膦基乙基）胺）催化从CO 2和H 2产生甲醇。反应机理包括三个连续的催化过程：（1）将CO 2转化为甲酸; （2）甲酸转化为甲醛和水; （3）甲醛转化为甲醇。通过计算催化过程，我们显示了整个过程中的限速步骤是H 2的直接裂解。计算出的最大自由能垒为21.6 kcal / mol。但是，借助水，自由能垒可以降低到12.7 kcal / mol，这表明反式-RuH 2（CO）（dpa）作为将CO 2和H 2直接转化为甲醇的催化剂的可行性。

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