Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

► Using hybrid density functional UB3LYP method to investigate the detailed PESs of dehydrogenation reactions of ethane with Pt+. ► Various possible mechanisms for single and twofold dehydrogenation processes have been put forth. ► UB3LYP calculations reveal that the reaction of single and double dehydrogenation of ethane by Pt+ are exothermic processes with low barriers for rate-determining steps, which gives good agreement with relevant experimental results.