View article

Water oxidation catalysts are essential components of light-driven water splitting systems, which could convert water to H₂ driven by solar radiation (H₂O + hν → 1/2O₂ + H₂). The oxidation of water (H₂O → 1/2O₂ + 2H⁺ + 2e^-) provides protons and electrons for the production of dihydrogen (2H⁺ + 2e^- → H₂), a clean-burning and high-capacity energy carrier. One of the obstacles now is the lack of effective and robust water oxidation catalysts. Aiming at developing robust molecular Ru-bda (H₂bda = 2,2^′-bipyridine-6,6′-dicarboxylic acid) water oxidation catalysts, we carried out density functional theory studies, correlated the robustness of catalysts against hydration with the highest occupied molecular orbital levels of a set of ligands, and successfully directed the synthesis of robust Ru-bda water oxidation catalysts. A series of mononuclear ruthenium complexes [Ru(bda)L₂] (L = pyridazine, pyrimidine, and …