Dual surface doping of Co+N in the anatase TiO۲(۱۰۰) for water splitting process

TiO۲ photocatalyst by generating electron-hole pairs dissociates the adsorbed water to the reactive oxygen species (ROS) by which environmental pollutants are degraded. There are many experimental and theoretical studies on the band gap reduction of rutile/anatase by single and dual doping of metals and non-metals. In all these works, the dopants are considered to be doped in bulk, and by band gap reduction, the more photocatalytic activity is explained. In this letter, by periodic DFT method, the role of dopants that adsorbed on the surface is studied. To do this, the synergistic effects of Co and N surface doping on the dissociation of water to H+OH radicals are studied.