DFT study of the reactions of Mo and Mo + with CO2 in gas phase

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.