Single Copper Atoms Supported on ZnS as an Efficient Catalyst for Electrochemical Reduction of CO to CH₃OH

Abstract The electrochemical reduction of carbon dioxide (CO₂) or carbon monoxide (CO) into fuels and value‐added products such as methane, methanol or ethanol are promising strategies to mitigate the carbon levels in the environment. Single‐atom catalysts (SAC) have attained much attention in the recent years due to their high activity, selectivity and maximum atom utilization. In this work, single copper atoms anchored on ZnS (Zinc Blende) and ZnO (Wurtzite) were investigated for CO reduction by using density functional theory calculations for the first time. Cu atom supported on ZnS exhibited high activity as well as selectivity towards the reduction of CO to methanol (CH₃OH) with a limiting potential of only −0.19 V, while Cu/ZnO exhibited a very large negative value of the limiting potential for the reduction of CO to CH₃OH. This work may prove helpful for the design of efficient single‐atom catalysts for the electrocatalytic reactions.