Title :
Theoretical research of methane reforming with activ-carbon dioxide over Nickle
Author :
Xu, Wenyuan ; Long, Wei ; Du, Ruihuan
Author_Institution :
Sch. of Chem. & Chem. Eng., East China Jiaotong Univ., Nanchang, China
Abstract :
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 -189.130kJ·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.
Keywords :
ab initio calculations; carbon compounds; catalysis; density functional theory; enthalpy; nickel; organic compounds; perturbation theory; reaction kinetics theory; steam reforming; surface chemistry; CO2; DFT method; Ni; ab initio method; active carbon dioxide; enthalpy; gained activation energy; methane reforming mechanism; perturbation method; rate determining step; reaction channels; reforming reaction; Chemical engineering; Chemicals; Hafnium; Kinetic theory; Natural gas; Nickel; Thermodynamics; chemical calculation; mechanism; methane reforming with CO2; the activ-carbon dioxide;
Conference_Titel :
Computer Science and Service System (CSSS), 2011 International Conference on
Conference_Location :
Nanjing
Print_ISBN :
978-1-4244-9762-1
DOI :
10.1109/CSSS.2011.5972084
