A first principles study of water oxidation catalyzed by a tetraruthenium-oxo core embedded in polyoxometalate ligands.


We present a computational study addressing the catalytic cycle of a recently-synthesized all-inorganic homogeneous catalyst capable to promote water oxidation with low overpotential and high turnover frequency [Sartorel et al., J. Am. Chem. Soc., 2008, 130, 5006; Geletii et al., Angew. Chem., Int. Ed., 2008, 47, 3896]. This catalyst consists of a… (More)
DOI: 10.1039/c0cp01915a


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