Methane dissociation on Ni, Pd, Pt and Cu metal (111) surfaces — a theoretical comparative study

Abstract A theoretical comparative study of methane dissociation on Ni, Pd, Pt and Cu metal (111) surfaces has been carried out using a quasirelativistic density functional method. Reaction energies for the steps involved in the dissociation of methane are determined. The activation energies have been estimated using the analytic BOC-MP formula. The results support the notion that the transition metals are active in methane dissociation. The calculated total dissociation energies for the complete dissociation of CH 4 to surface C and H on the transition metals fall in the order Ni Pd ≈ Pt). The complete dissociation on Cu is calculated to be endothermic. Thus methane dissociation on a Cu catalyst is unlikely, in agreement with the experimental observations. The dissociation of methane in the presence of adsorbed oxygen has also been examined.

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