Figure 4: Optimized structures and Gibbs free energy profiles.
From: Unidirectional suppression of hydrogen oxidation on oxidized platinum clusters
(a) Structure of anatase TiO2(001) surface. (b) Optimized Pt8O8-cluster adsorbed on TiO2(001) surface and (c) optimized Pt12/TiO2. (d) Transition state structure of H*–H* coupling on Pt8O8/TiO2 in liquid phase, which contains two layers of water molecules above the Pt8O8-cluster. (e) Standard Gibbs free energy profile of HER in aqueous solution on Pt8O8/TiO2. (f) Standard Gibbs free energy profile of H2 reacting with O2 on Pt8O8/TiO2 and Pt12/TiO2 surfaces in gas phase. Dark blue balls represent Pt atoms, grey for Ti, white for H and red for O.
