Novel Single Perovskite Material for Visible‐Light Photocatalytic CO2 Reduction via Joint Experimental and DFT Study

Abstract Developing advanced and economically viable technologies for the capture and utilization of carbon dioxide (CO 2 ) is crucial for sustainable energy production from fossil fuels. Converting CO 2 into valuable chemicals and fuels is a promising approach to mitigate atmospheric CO 2 levels. Among various methods, photocatalytic reduction stands out for its potential to reduce emissions and produce useful products. Here, novel perovskite ZnMoFeO 3 (ZMFO) nanosheets are presented as promising semiconductor photocatalysts for CO 2 reduction. Experimental results show that ZMFO has a narrow bandgap, exceptional visible light response, large specific surface area, high crystallinity, and various surface‐active sites, leading to an impressive photocatalytic CO 2 reduction activity of 24.87 µmolg −1 h −1 and strong stability. Theoretical calculations reveal that CO 2 conversion into CO and CH 4 on the ZMFO surface follows formaldehyde and carbine pathways. This study provides significant insights into designing innovative perovskite oxide‐based photocatalysts for economical and efficient CO 2 reduction systems.