LAUSR

The efficient generation of methane by total electroreduction of carbon monoxide (CO) could be of benefit for a more sustainable society. However, a highly efficient and selective catalyst for this process remains to be developed. In this study, density functional theory calculations indicate that steric hindrance in monolayer molybdenum sulfide with 2 S vacancies (DV-MoS2 ) can facilitate the conversion of CO into CH4 with high activity and selectivity under electrochemical reduction at a low potential of -0.53 V vs. RHE and ambient conditions. The potential is a significant improvement on the state-of-the-art Cu electrode (-0.74 V vs. RHE), with less electrical energy. Moreover, the results suggest that such steric hindrance effects are important for structure-sensitive catalytic reactions.