Density Functional Theory Calculations of CO2 Reduction Mechanism on Hybrid Photocatalyst Under Visible Light

Density functional Theory (DFT) calculations have been performed to investigate the electronic structure and photocatalytic activity of a hybrid Ag3PO4(111)/g-C3N4 structure, showing the enhancement of the photocatalytic activity of the Ag3PO4(111) surface and g-C3N4 sheet under the visible irradiation. The investigation of the reaction pathways for photocatalytic CO2 reduction on the Ag3PO4(111)/g-C3N4 nanocomposite demonstrate that this heterostructure thermodynamically exhibits a higher selectivity towards CH4 production than that of CH3OH.