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

The oxygen evolution reaction (OER) on the rutile MTiO2(110) (M = V, Nb, Ta, Cr, Mo, W, Mn, Fe, Ru, Ir, Ni) surfaces was investi- gated by using density functional theory calculations. The sta- bility of different doped TiO2 systems was analyzed. The scaling relationship between the binding energies of OER intermedi- ates (HOO* versus HO*) is found to follow essentially the sametrend as for undoped oxides. Our theoretical analysis shows a lower overpotential associated with OER on the doped MTiO2(110) than on the undoped TiO2(110). The theoretical activity of Cr-, Mo-, Mn-, and Ir-doped TiO2 is found to be close to that of RuO2(110) for some of the configurations in consideration.