Abstract
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 Ni 25 cluster was calculated at 108 kJ/mol, while for various Ni 25O clusters (modelling partially oxidized surfaces) the activation energies were significantly higher.
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