Superb water splitting activity of the electrocatalyst Fe3Co(PO4)4 designed with computation aid

For efficient water splitting, it is essential to develop inexpensive and super-efficient electrocatalysts for the oxygen evolution reaction (OER). Herein, we report a phosphate-based electrocatalyst [Fe₃Co(PO₄)₄@reduced-graphene-oxide(rGO)] showing outstanding OER performance (much higher than state-of-the-art Ir/C catalysts), the design of which was aided by first-principles calculations. This electrocatalyst displays low overpotential (237 mV at high current density 100 mA cm^-2 in 1 M KOH), high turnover frequency (TOF: 0.54 s^-1), high Faradaic efficiency (98%), and long-term durability. Its remarkable performance is ascribed to the optimal free energy for OER at Fe sites and efficient mass/charge transfer. When a Fe₃Co(PO₄)₄@rGO anodic electrode is integrated with a Pt/C cathodic electrode, the electrolyzer requires only 1.45 V to achieve 10 mA cm^-2 for whole water splitting in 1 M KOH (1.39 V in 6 M KOH), which is much smaller than commercial Ir-C//Pt-C electrocatalysts. This cost-effective powerful oxygen production material with carbon-supporting substrates offers great promise for water splitting.