Abstract

The electrochemical reduction of CO2 is an efficient channel to facilitate energy conversion, but the rapid design and rational screening of high-performance catalysts remain a great challenge. In this work, we investigated the relationships between the configuration, energy, and electronic properties of SnS2 loaded with transition metal single atom (TM@SnS2) and analyzed the mechanism of CO2 activation and reduction by using density functional theory. The "charge transfer bridge" promoted the adsorption of CO2 on TM@SnS2, thus enhancing the binding of HCOOH∗ to the catalyst for further hydrogenation and reduction to high-value CH4. The research revealed that the binding free energy of COOH∗ on TM@SnS2 formed a "volcano curve" with the limiting potential of CO2 reduction to CH4, and the TM@SnS2 (TM= Cr, Ru, Os, and Pt) at the "volcano top" exhibited a high CH4 activity.

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