Design of doped cesium lead halide perovskite as a photo-catalytic CO2 reduction catalyst

Searching for better catalysts with high selectivity for the CO2 reduction reaction is an essential approach to reduce the global warming effect. Herein, through density functional theory calculations, we explore the catalytic capability of pristine CsPbBr3 perovskite and doped CsPbBr3 perovskite, which transform CO2 into methane. Various approaches demonstrate that doped CsPbBr3 shows a better catalytic performance than pristine CsPbBr3. The selectivity analysis indicates that methane is formed with high selectivity. The smaller band gap of Co- and Fe-doped CsPbBr3 expands the absorption spectrum of visible light and facilitates electron transfer, which boosts the photo-catalytic efficiency. A charge accommodation mechanism is proposed to describe the CO2 reduction process on the perovskite surface.