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,C2,H6]^ . The mechanisms forming the products CH4 and H2 in the reaction of Ni^ with ethane are proposed.The reductive eliminations of CH4 and H2 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 from product-like intermediate.The rate determining steps for the elimination reactions of forming CH4 and H2 are the isomerization of the inserted species rather than C-C or C-H bond activations .The elimination reaction of forming H2 was found to be thermodynamically favored compared to that of CH4.

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.