Elementary steps of syngas reactions on Mo2C(0Â 0Â 1): Adsorption thermochemistry and bond dissociation

► Mo-terminated Mo2C(0 0 1) is similar to Ru/Rh in carbon reactivity. ► Mo-terminated Mo2C(0 0 1) is similar to Mo/W in oxygen reactivity. ► Adsorption and kinetics on Mo-terminated Mo2C(0 0 1) resemble metal (2 1 1) sites. ► Mo2C(0 0 1) is predicted to be terminated by oxygen or hydrocarbon species. ► Carbon-carbon coupling is favorable on Mo-terminated Mo2C(0 0 1).