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

fYear

2011

fDate

27-29 June 2011

Firstpage

1865

Lastpage

1868

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;

fLanguage

English

Publisher

ieee

Conference_Titel

Computer Science and Service System (CSSS), 2011 International Conference on

Conference_Location

Nanjing

Print_ISBN

978-1-4244-9762-1

Type

conf

DOI

10.1109/CSSS.2011.5972084

Filename

5972084