Molecular dynamics simulation of methane dehydrogenation on clusters of Cu4 and Cu3M (M@Fe,Co,Ni) alloys

Abstract

In this study, density functional theory was used to study the adsorption and activation capacity of methane dehydrogenation catalyzed by tetramer metal and tetramer metal alloy. The calculation results showed that Cu₃M (M@Fe, Co, Ni) alloy enhanced the adsorption capacity of reactants and intermediates compared with Cu₄. The energy barriers of methane dehydrogenation on Cu₄, Cu₃Fe, Cu₃Co and Cu₃Ni are calculated as 34.1, 21.3, 10.4 and 16.2 kJ/mol. The doping of Fe, Co and Ni improves the catalytic reduction ability of Cu₄, in which Cu₃Fe, Cu₃Co and Cu₃Ni alloys are beneficial to the dehydrogenation of methane to H₂. The kinetic calculation results show that the methane dehydrogenation reaction is endothermic under the action of Cu₄ and Cu₃M alloy catalysts. These theoretical results provide theoretical reference data for finding new methane dehydrogenation catalysts, and have theoretical and application value.