Oxygen influence on the dissociative chemisorption of methane on nickel: A quantum chemical cluster model study

A quantum chemical investigation of methane activation on reduced and partially oxidized Ni(1 0 0) surfaces has been performed. For all surfaces, methane activation has been assumed to proceed by dissociative adsorption at an on-top site. The activation energy of methane adsorption on a reduced Ni25 cluster was calculated at 108 kJ/mol, while for various Ni25O clusters (modelling partially oxidized surfaces) the activation energies were significantly higher.