Insights into the activation process of CO through Dihydrogenation reaction

Based on first principle calculation, activation of CO has been analyzed thoroughly by using different conceptual density functional theory based descriptors like reaction force, reaction force constant, reaction electronic flux, dual descriptor, etc. via dihydrogenation reaction of BN, H and CO. The total reaction is a two-step reaction where initially BNH is formed from the reaction between BN and H and in the second step HCOOH is form due to the reaction of CO by BNH. It has been found that the di-hydrogen reaction for the CO activation is endothermic in nature, which can be changed to exothermic reaction by applying proper external electric field. Movement of H plays an important role in the CO activation process. The reaction force constant, Wiberg bond index and its derivative reveal that the reaction is slightly asynchronous and concerted in nature.