Theoretical research of methane reforming with activ-carbon dioxide over Nickle

摘要

The mechanism of methane reforming with activ-carbon dioxide over Nickel has been investigated by DFT (B3LYP), ab initio and perturbation methods. The results have showed that the reforming reaction divided into two reaction channels, The first reaction channel was more easily. The enthalpy of each step was: 86.579, 70.243 and - 189.131kJ·mol−1, respectively. The gained activation energy showed that the second step was the rate determining step, it's activation energy was 253.556 kJ·mol−1, which illustrated that the reforming reaction could proceed.