Abstract:
By means of DFT oxygen evolution reaction on Rh-doped BaTiO3 (001) surface has been modeled. Gibbs free
energies for each step of the reaction as well as the values of overpotential have been calculated, taking into
account the solvation effect. The position of Rh-induces defect energy levels have been determined. Our findings
indicated a substantial reduction in overpotential for the Rhodium-modified TiO2 surface compared to the bare
surface. The high overpotential on the bare BaTiO3 surface suggests low OER efficiency, making Rh doping a
promising strategy for enhancement.
