In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (N1-xFexOOH) Catalysts for Oxygen Evolution Reaction

The oxygen evolution reaction (OER) is critical to efficient water splitting to produce the H-2 fuel for sustainable energy production. Currently, the best non noble metal OER electrocatalyst in base conditions is the Fe-doped NiOOH (N1-xFexOOH), with an overpotential of eta = 0.4, but much lower values are desired. We use density functional theory to determine the overall mechanism for the OER of N1-xFexOOH, concluding that promoting radical character on the metal-oxo bond is critical to efficient OER Then we consider replacing Fe with 17 other transition metals of the Fe, Ru, and Os rows, where we find 3 new promising candidates: Co, Rh, and Ir, which we estimate to have eta = 0.27, 0.15, and 0.02, respectively, all very much improved performance compared to Fe, making all three systems excellent candidates for experimental testing.