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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, H2 and CO. The CHxO reaction path is more favored than the CHx alternatives. [Copyright &y& Elsevier]

The structure and bonding of copper carbonyl complexes, [Cu(CO)n]0/+/−, have been investigated at density functional levels of theory. It was found that the bond parameters and CO bond dissociation energy are very sensitive to the size of the employed basis set. The best agreement between theory and the available experimental data has been achieved at the B3LYP level with the cc-pVTZ/TZV2P basis set. [Copyright &y& Elsevier]