Density Functional Study on the Reaction Mechanism for the Reaction of Ni+ with Ethane

The mechanism of the reaction of Ni + ( 2D) 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 CH 4 and H 2 in the reaction of Ni + with ethane are proposed. The reductive eliminations of CH 4 and H 2 are typical addition-elimination reactions. Each of the two reactions consists of two elementary steps: C-C or C-H bond activations to form inserted species followed by isomerizations to form product-like intermediate. The rate determining steps for the elimination reactions of forming CH 4 and H 2 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 CH 4.