Main-group metal antimony (Sb) holds great promise for facilitating the electroreduction of CO2 to formic acid (HCOOH), but the underlying mechanism remains unclear. Herein, by means of density functional theory computations and microkinetic modeling, we investigate CO2 reduction on Sb while considering the exposed facets and layer thickness. Our calculations indicate that the typical facets of Sb, especially the dominating (001) basal plane, adsorb the key intermediate of the HCOOH pathway (i.e., *OCHO) favorably compared with the other competing intermediates *COOH and *H, which rationalizes existing experimental observations. Nontrivial thickness-dependent activity induced by the quantum confinement effect is observed on the Sb (001) nanosheets, whose layer number ranges from one to six. Among these Sb nanosheets, the bilayer exhibits the highest activity, while, unexpectedly, the monolayer is almost inert. Additionally, the catalytic performance of the bilayer can be greatly enhanced through strain engineering. This work reveals the activity origin of Sb for the conversion of CO2 to HCOOH and provides strategies for the improvement of main-group metal catalysts.
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