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

Developing advanced and economically viable technologies for the capture and utilization of carbon dioxide (CO₂) is crucial for sustainable energy production from fossil fuels. Converting CO₂ into valuable chemicals and fuels is a promising approach to mitigate atmospheric CO₂ levels. Among various methods, photocatalytic reduction stands out for its potential to reduce emissions and produce useful products. Here, novel perovskite ZnMoFeO₃ (ZMFO) nanosheets are presented as promising semiconductor photocatalysts for CO₂ 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 CO₂ reduction activity of 24.87 µmolg^-1h^-1 and strong stability. Theoretical calculations reveal that CO₂ conversion into CO and CH₄ 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 CO₂ reduction systems.