Abstract
Abstract The thermodynamics of methane decomposition on the ruthenium (0001) surface has been investigated with ab initio periodic calculations for coverages of 25% and 11%. All surface intermediates are more stable than the gas-phase methane even if the last step of the decomposition path (CH→C+H) is highly endothermic. Amongst all of the surface species, CH appears to be the most stable, in agreement with experiments. All of the surface species (CH x =3,0 and H) adsorb on three-fold sites. Short-range lateral interactions between CH x =3,0 and H are also considered and are found to be mostly repulsive.
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