Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO₂(110) by Transition‐Metal Substitution

Abstract The oxygen evolution reaction (OER) on the rutile MTiO 2 (110) (M=V, Nb, Ta, Cr, Mo, W, Mn, Fe, Ru, Ir, Ni) surfaces was investigated by using density functional theory calculations. The stability of different doped TiO 2 systems was analyzed. The scaling relationship between the binding energies of OER intermediates (HOO* versus HO*) is found to follow essentially the same trend as for undoped oxides. Our theoretical analysis shows a lower overpotential associated with OER on the doped MTiO 2 (110) than on the undoped TiO 2 (110). The theoretical activity of Cr‐, Mo‐, Mn‐, and Ir‐doped TiO 2 is found to be close to that of RuO 2 (110) for some of the configurations in consideration.