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

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

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.

[1] R. Mclellan,et al. The thermodynamic and kinetic behavior of metal–vacancy–hydrogen systems , 2004 .

[2] R. Mclellan,et al. Statistical mechanics of hydrogen in f.c.c. solid solutions , 1999 .

[3] Yaquan Wang,et al. Thermodynamic analysis of autothermal steam and CO2 reforming of methane , 2008 .

[4] Bernard Delmon,et al. Studies in Surface Science and Catalysis , 1988 .

[5] K. Jun,et al. Carbon dioxide reforming of methane over co-precipitated Ni–CeO2, Ni–ZrO2 and Ni–Ce–ZrO2 catalysts , 2004 .

[6] F. Martínez,et al. Pulse study of CO2 reforming of methane over LaNiO3 , 2003 .

[7] Warren J. Hehre,et al. AB INITIO Molecular Orbital Theory , 1986 .