气相中二氧化钒活化甲烷C-H键的理论研究

The gas-phase reaction of VO2+（1A1/3A′）+ CH4 to yield P1V(OCH2) +＋H2O] and P2(OCH2) +＋H2] has been studied using density functional theory (DFT) at the B3LYP/6-311++G (3df, 3pd)//6-311G(2d,p) level. And the reaction mechanism of activation of C-H bond of CH4 by VO2+ has been investigated. The computational results manifest that the reaction channel of forming H2 is the dominant one. The potential energy curve-crossing dramatically affecting reaction mechanism and reaction rate has been discussed.

Theoretical Study of the C-H bond of Methane Activation by VO2+ in the Gas Phase