Y-doped improved ZnIn2S4 promotes photocatalytic reduction of CO2 reaction

The inefficient separation and recombination of photogenerated carriers are crucial factors limiting the application of photocatalysis in CO 2 reduction. However, the presence of a high reaction barrier further reduces the carrier transport rate, thus limiting the efficient photocatalytic reduction of CO 2 reaction. In this work, we introduced transition metal yttrium with abundant electronic energy levels and modified ZnIn 2 S 4 by doping to enhance the photogenerated carrier migration and improve the photocatalytic CO 2 reduction performance. DFT calculations indicated that Y doping narrows the band gap while introducing additional electrons, which gather around the Y atoms and migrate toward the O atoms during the CO 2 reduction reaction, thus realizing the stable adsorption of *CHO and *CH 2 O and the generation of CH 4 are promoted through a new low-energy barrier reaction pathway. Thus, compared with undoped ZnIn 2 S 4 , the CO and CH 4 yields of the doped catalyst are 2.96 times and 7.72 times higher, respectively. These results offer new insights into the design of doped photocatalysts and provide a unique perspective to unravel the intrinsic mechanism of CO 2 reduction.