Water Multilayers on TiO₂ (101) Anatase Surface: Assessment of a DFTB-Based Method.

ABSTRACT: A water/(101) anatase TiO₂ interface has been investigated with the DFT-based self-consistent-charge density functional tight-binding theory (SCC-DFTB). By comparison of the computed structural, energetic, and dynamical properties with standard DFT-GGA and experimental data, we assess the accuracy of SCC-DFTB for this prototypical solid-liquid interface. We tested different available SCC-DFTB parameters for Ti-containing compounds and, accordingly, combined them to improve the reliability of the method. To better describe water energetics, we have also introduced a modified hydrogen-bond-damping function (HBD). With this correction, equilibrium structures and adsorption energies of water on (101) anatase both for low (0.25 ML) and full (1 ML) coverages are in excellent agreement

SUBMITTER: Selli D 

PROVIDER: S-EPMC5562391 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature