Unraveling the Surface Reactivity of Pristine and Ti-Doped Hematite with Water.

Water adsorption and dissociation on undoped and Ti-doped hematite thin films were investigated using near-ambient pressure photoemission and DFT calculations. A fine understanding of doping effects is of prime importance in the framework of photoanode efficiency in aqueous conditions. By comparison to pure FeO surface, the Ti(2%)-FeO surface shows a lower hydroxylation level.

Theoretical investigation of the platinum substrate influence on BaTiO thin film polarisation.

Density functional theory calculations are performed to study the out-of-plane polarisation in BaTiO3 (BTO) thin films epitaxially grown on platinum. Prior to any polarisation calculation, the stability of the Pt(001)/BaTiO3(001) structure is thoroughly discussed. In particular, the nature of the Pt/BTO and BTO/vacuum interfaces is characterised.

The nature of the Pt(111)/α-FeO(0001) interfaces revealed by DFT calculations.

Density functional theory calculations are performed to give a thorough description of structural, energetic, and electronic properties of Pt(111)/α-FeO(0001) systems by spin-polarized calculations, accounting for the on-site Coulomb interaction. Toward the better understanding of Pt(111)/α-FeO(0001) interfaces, two terminations of α-FeO(0001) surface, namely, the single Fe- and the O-termination, are considered and coupled with the four possible (top, hcp, fcc, and bridge) sites on Pt(111). The effect of the strain on clean hematite surfaces due to the lattice mismatch between the substrate and the overlayer is included in the analysis.