▎ 摘　　要

Nowadays identifying a high-performance catalyst for converting methane to methanol is crucial because methanol serves as an excellent energy source and has wide chemical applications. In the present study, we used DFT, a computational chemistry method, to investigate the reaction mechanism of methanol production by conversion of methane on Pt-5 nanoparticles supported on graphene oxide (GO) substrates. Computational results predicted that the Pt-5/GO system exhibits excellent catalysis efficiency, compared with those of the previously examined Pt-2/GO and Pt2O2/GO systems. Energetics of examined molecular species and the reaction mechanism showed that the Pt-5/GO system exhibits high stability in this catalysis reaction and catalyzes the reaction efficiently. Moreover, between the two investigated surfaces GO and UGO, GO performed better and should be a promising catalyst support to convert methane into methanol.