Catalytic Oxidation of Water with High-Spin Iron(IV)–Oxo Species: Role of the Water Solvent
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DOI: 10.1021/acscatal.7b00568
Abstract: We use density functional theory (DFT) and ab initio molecular dynamics to study the conversion of H2O into H2O2 in water solution by the FeIVO2+ group under room-temperature and -pressure conditions. We compute the free… read more here.
Keywords: high spin; oxo species; water; iron oxo ... See more keywords