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Strategy Used to Control Mechanism of Homogeneous Alkyne/Olefin Hydrogenation: AIMD Simulations and DFT Calculations.

Understanding the mechanism of the catalytic reaction is an effective way for designing new high-performance catalyst. The mechanisms of alkyne/olefin hydrogenations catalyzed by a non-classical Co-N2 catalyst were explored by means of the ab-initio molecular dynamics (AIMD) simulations and density functional theory (DFT) calculations. According to the calculated results, in the transition-metal complex in a homogeneous catalyst system, the first hydrogenation process (alkyne hydrogenation) can be effectively controlled via employing the different interaction between catalyst and substrates. The origination of excellent selectivity toward E-alkenes for Co-N2 catalyst was also taken into account with the help of investing the second hydrogenation process (olefin hydrogenation). The mechanism indicates that the negligible energy barrier of rotate process is the main reason for high semihydrogenation selectively of Co-N2 catalyst, which causes the trans-olefin formation. These investigations can cause a significant effect on current understanding on the hydrogenation reaction and designing the high-performance catalysts.