Density functional study on the reaction mechanism for the reaction of Ni+ with ethane

The mechanism of the reaction of Ni+ (2 D) with ethane in the gas-phase was studied by using density functional theory - Both the B3LYP and BLYP functionals with standard all-electron basis sets are used to give the detailed information of the potential energy surface (PES) of [ Ni, C-2, H-6](+). The mechanisms forming the products CH4 and H-2 in the reaction of Ni+ with ethane are proposed. The reductive eliminations of CH4 and H-2 are typical addition-elimination reactions. Each of the two reactions consists of two elementary steps: C-C or CH bond activations to form inserted species followed by isomerizations to form product-like intermediate. The rate determining steps for the elimination reactions of forming CH4 and M are the isomerizations of the inserted species rather than C-C or C-H bond activations. The elimination reaction of forming H-2 was found to be thermodynamically favored compared to that of CH4.