SCHEDULED MAINTENANCE
How does the B,F-monodoping and B/F-codoping affect the photocatalytic water-splitting performance of g-C3N4?†
Abstract
By means of density functional theory (DFT) computations, we investigated the electronic and optical properties of B,F-monodoped and B/F-codoped graphitic carbon nitride (g-C3N4) to explore the doping effects on the photocatalytic performance of g-C3N4. It is found that F atom addition plays a key role in stabilizing the surface of g-C3N4 and facilitating B atom substitution into g-C3N4. Among the different doping strategies, only B/F-codoping does not have localized states in the midgap, which act as recombination centers for the photogenerated electron–hole pairs. All the doping strategies in this study can improve the utilization ratio of visible light for the g-C3N4 photocatalyst. Considering the relationship of overpotential of water redox reaction over g-C3N4 and band edge positions with respect to the water redox potentials, only the F-doped and B/F-codoped g-C3N4 satisfy the criterion for overall water splitting. In other words, the B/F-codoping strategy not only meets the demands of no recombination centers and enhances the visible light utilization ratio, but also satisfies the need of overpotential. Thus, B/F-codoped g-C3N4 is expected to be a promising photocatalyst for overall water splitting under visible light.
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