Experimental and theoretical studies on the photoelectrocatalytic property of titanium dioxide nanoarrays improved by S,N co-doped graphene quantum dots

In this paper, sulfur and nitrogen co-doped graphene quantum dots (S,N-GQDs) were compounded with titanium dioxide (TiO2) nanorods by chemical surface modification. S,N-GQDs in diameter of 5 nm are uniformly distributed on the surface of TiO2 nanorod arrays. The presence of C=S bonds in S,N-GQDs not only broaden the absorption of visible light by GQDs, but also enhanced the visible light absorption of S,N-GQDs/TiO2 composites. The photocurrent densities of S,N-GQDs/TiO2 were 3.66 times that of unmodified TiO2. The calculation results of density functional theory (DFT) showed that the band gap of S,N-GQDs is significantly reduced compared to GQDs, indicating that electrons are more likely to transit to higher energy levels and form more activation sites. Moreover, compared with TiO2, the DFT calculation results of band gap, density of states and charge density difference of S,N-GQDs/TiO2 showed that S,N-GQDs/TiO2 had a wide wavelength of visible light absorption and better electron-hole separation ability, resulting in the superior photoelectrocatalytic property. This research provides favorable analytical value for the development of photocatalysts based on heterostructures.