A predicted new catalyst to replace noble metal Pd for CO oxidative coupling to DMO

The reaction mechanisms of CO oxidative coupling to dimethyl oxalate (DMO) on different β-Mo 2 C(001) based catalysts have been studied by the density functional theory (DFT) method. The activity and selectivity of DMO formation on Mo termination of β-Mo 2 C(001) are poor, and its C termination has no catalytic activity. After loading a Cu monolayer, the Cu ML /Mo 2 C(001)–Mo catalyst shows poor activity for the CO oxidative coupling reaction, but on Cu ML /Mo 2 C(001)–C, the CO oxidative coupling reaction can occur owing to the synergistic effect between the Cu monolayer and Mo 2 C(001), and it is expected to be a catalyst to replace precious metal Pd in DMO generation. Furthermore, the d-orbital state density of the Cu monolayer on Cu ML /Mo 2 C(001)–C is most similar to that of the Pd monolayer of Pd(111), which is the reason why Cu ML /Mo 2 C(001)–C has high activity and selectivity to DMO on the CO oxidative coupling reaction.