An ode to free energy: Oxidative dehydrogenation (ODH) of water on aqueous TiO2 is studied using density functional theory based molecular dynamics. Hole localization is found to be crucial to decrease the high cost of ODH. Separating into deprotonation and ionization reveals that the ODH energy is dominated by oxidation energy. Comparison to the free energies in bulk water suggests that the activation of water ODH by TiO2 is almost entirely attributable to an increase in acidity.
|Number of pages||5|
|Early online date||16 Mar 2012|
|Publication status||Published - May 2012|