A study on the single atom Cu adsorbed Janus MoSSe monolayer as the catalyst for reduction of CO2 to HCOOH

Selecting appropriate catalysts to reduce CO2 into C1 and C2 products can effectively alleviate the greenhouse effect. In this work, the catalytic reduction of CO2 on the single Cu atom adsorbed Janus MoSSe monolayer is studied by using DFT calculations. Two electron reduction of CO2 usually yields two products of CO and HCOOH. The adsorption of a single Cu atom on Janus MoSSe monolayer induces the decrease of the band gap and the paramagnetism arising from the copper 3d orbital contribution, which may prompt the catalytic reduction of CO2. Meanwhile, the unique internal electric field due to the novel asymmetric structure of MoSSe and the enhancement (by about 17%) of the local electric field in MoSSe-Cu could significantly accelerate the carrier movement and separation, reflecting the good electrocatalytic performances of MoSSe-Cu system. Here, MoSSe-Cu is more favorable to catalyze the direct reduction of CO2 to HCOOH, with the free energy of merely 0.49 eV for the rate-determining step, indicating that MoSSe-Cu may act as the potential catalyst for reduction of CO2 to HCOOH.