Efficient photoreduction of carbon dioxide to acetaldehyde on monatomic defective black phosphorus

Conversion of CO2 into C2 products has been challenging, largely due to the insufficient electron deliverability of catalyst. Here we proposed latent monatomic defective black phosphorus (BPV), on which the efficient photo-reduction of CO2 to CH3CHO was confirmed by density functional theory (DFT) calculations. The electrostatic potential difference between the upper and lower atoms of the BPV was found responsible for the enhanced separation of electrons and holes. The CO-CO coupling was studied, the charge transfer from BPV to CO (0.38 | e|) was found contributes to the enhanced CO2 reduction reaction (CO2RR) activity and promoted CO-CO coupling process. This work provides theoretical guidelines on the design of defect catalyst for CO2 photoreduction.