A molecular structural analog of proposed dinuclear active sites in cobalt-based water oxidation catalysts

The compound [Co2(μ-OH)2(OH2)2(DPFN)][NO3]4 is a molecular structural analog of proposed active sites of cobalt phosphate water oxidation catalysts. Computational studies on this system indicate feasible catalytic pathways to oxygen formation, despite the low electrocatalytic activity observed for [Co2(μ-OH)2(OH2)2(DPFN)][NO3]4. Electrochemical and reactivity studies implicate the binding of phosphate to the dicobalt core, which may inhibit water oxidation catalysis.