CO₂ electroreduction on two-dimensional transition metal 1,2,3,4,5,6,7,8,9,10,11,12-perthiolated coronene frameworks: a theoretical investigation

Developing highly efficient catalysts for carbon dioxide reduction reaction (CO2RR) is significant in producing useful chemicals and alleviating environmental pollution. Herein, a series of two-dimensional TM-PTC (TM = Sc-Zn, PTC = 1,2,3,4,5,6,7,8,9,10,11,12-perthiolated coronene) frameworks as CO2RR electrocatalysts are investigated based on the density functional method. The calculated results showed that the main product is CH4 for TM-PTC (TM = Sc-Mn). However, these catalysts can be poisoned by water molecules due to its strong adsorption on the catalyst surface. To solve the problem, we modified these catalysts by adding axial oxygen (TM-O-PTC). Our study showed that TM-O-PTC (TM = V, Cr) are good catalysts for CO2RR to produce CH4. We expected that this work could provide a useful strategy for developing high-performance CO2RR electrocatalysts.