A detailed mechanism of thermal CO2 reforming of CH4

The mechanism of thermal CO2 reforming of CH4 was investigated using the B3LYP density functional method and the CCSD(T) ab initio approach. It is found that the C-H bond dissociation of CH4 initiates the thermal chain reactions at 1200 K. CO2 does not dissociate at 1200 K, but reacts with CH3 to produce the most likely CH3O intermediate. Further degradation of the CH3O intermediate leads to the principal products of reforming, H-2 and CO. The CHxO reaction path is more favored than the CH, alternatives. (C) 2004 Published by Elsevier B.V.