The photocatalytic water splitting process can be divided into the formation of hydrogen by the hydrogen evolution reaction and the formation of oxygen by the oxygen evolution reaction (OER). The OER involves the creation of oxygen (O2) from two water molecules by four proton and electron transfers:2 H2O -> O2 + 4H+ + 4e-The reaction mechanism of the OER on the Co3O4{100} surface has been studied by applying spin-polarizeddensity functional theory calculations to a surface slab model using the PBE functional and the range-separated hybrid functional HSE06. To describe the surface under reaction conditions models with different amounts of water molecules are considered and reaction pathways for O2 formation are explored with a nudge elastic band approach. The photogenerated holes, separated from the electrons, are modeled by different positive charges on the surface. Several pathways for the O-O bond formation involving surface species and the surface-liquid interface will be presented. Surface Cobalt oxo groups are found to be key species along the pathway.

Reaction mechanism for the oxygen evolution reaction (OER) on Co<sub>3</sub>O<sub>4</sub>{100} surface by first principle calculations

247th National Meeting (2014)

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Reaction mechanism for the oxygen evolution reaction (OER) on Co3O4{100} surface by first principle calculations

Reaction mechanism for the oxygen evolution reaction (OER) on Co₃O₄{100} surface by first principle calculations