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

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.