Adsorption and decomposition of methylamine on a Pt(100) surface: a density functional theory study

Abstract

The decomposition mechanisms of methylamine on a Pt(100) surface have been systematically investigated using density functional theory calculations. The most stable configurations and the corresponding adsorption energies for all the possible species involved were obtained, and the decomposition network was mapped out based on the energy barriers of the possible elementary reactions involved in methylamine decomposition. Desorption is preferred for adsorbing methylamine and hydrogen, whereas for the other species decomposition is more favorable. The most likely pathway for methylamine decomposition on Pt(100) is H₃CNH₂ → H₂CNH₂ + H → H₂CNH + 2H → HCNH + 3H → HCN + 4H → HCN + 5H → CN + 5/2H₂(g), which is different from the reaction mechanism on Pt(111), which is H₃CNH₂ → H₃CNH → H₃CN → H₂CN → HCN.