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Developing photocatalysts with high efficiency and selectivity for CO 2 reduction is essential in the sight of both energy and environment. Through comprehensive density functional theory calculations, we have found that B 80 fullerene can be used as an excellent metal-free photocatalyst for reducing CO 2 to value-added chemicals in this report. Our results reveal that electron-deficient boron fullerene can effectively activate CO 2 (Lewis acid) through Lewis acid−base interactions on the three basic sites of B 80 (B 80 is an amphoteric molecule). The charge density difference analysis indicates that there are significant charge transfers between CO 2 and B 80 fullerene on the adsorption sites, which are responsible for the activations of CO 2 . On the basis of calculating the adsorption energies of the possible products (CO, HCOOH, CH 2 O, CH 3 OH, and CH 4 ) on B 80 fullerene and the possible reaction pathways producing these products, the B 80 fullerene shows high efficiency and selectivity for producing HCOOH. The minimum |U lim | (0.18 V) of the reaction pathway to produce HCOOH and weaker binding of HCOOH on B 80 fullerene (the adsorption energy is −0.51 eV) than the counterparts of CO 2 both indicate that the formation and release of HCOOH from the B 80 fullerene surface is feasible. In all, our work provides useful information for searching for an excellent metal-free photocatalyst for CO 2 reduction.

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