The electrochemical mechanism of water splitting is investigated by examination of the reaction of water with Ti2O4. Energies of all possible intermediates formed with one and two water molecules have been calculated in gas phase and aqueous phase. Geometry optimizations have been performed with density functional theory with the B3LYP functional and a polarized TZV basis set. The pKa measurement of hydrogen atom in the reaction has been studied to probe the proton transfer mechanism. Reasonable pKa values for proton transfer from cationic species have been determined.

Investigation of electrochemical mechanism of water splitting on titanium oxide clusters

240th National Meeting (2010)

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