Comparison between hydrogen production via H2S and H2O splitting on transition metal-doped TiO2 (101) surfaces as potential photoelectrodes

Doping is an effective way to engineer the electronic band structure of semiconductor materials and consequently their photocatalytic activity for hydrogen generation. In this work, periodic Density Functional Theory (DFT) was employed to compare the adsorption of H2S and H2O molecules on TiO2(101) anatase surfaces compared to four transition metal-doped TiO2(101) anatase surfaces; Cr4+-TiO2, V4+-TiO2, Mn4+-TiO2, and Nb4+-TiO2. The defect...