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

Abstract

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.