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Efficient and selective CO2 electroreduction into value-added chemicals andfuels emerged as a significant approach for CO2 conversion, however, it relieson catalysts with controllable product selectivity and reaction paths. In thiswork, by means of first-principles calculations, we identify five catalysts(TM@MoSi2N4, TM = Sc, Ti, Fe, Co and Ni) comprising transition-metal atomsanchored on a MoSi2N4 monolayer, whose catalytic performance can be controlledby adjusting the d-band center and occupation of supported metal atoms. DuringCO2 reduction, the single metal atoms function as the active sites activatesthe MoSi2N4 inert basal-plane, and as-designed electrocatalysts exhibitexcellent activity in CO2 reduction. Interestingly, HCOOH is the preferredproduct of CO2 reduction on the Co@MoSi2N4 catalyst with a rate-determiningbarrier of 0.89 eV, while the other four catalysts prefer to reduce CO2 to CH4with a rate-determining barrier of 0.81-1.24 eV. Moreover, MoSi2N4 is anextremely-air-stable material, which will facilitate its application in variousenvironments. Our findings provide a promising candidate with high activity,catalysts for renewable energy technologies, and selectivity for experimentalwork.

Single-atom anchored novel two-dimensional MoSi2N4 monolayers for efficient electroreduction of CO2 to formic acid and methane