Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 12: Materials for the Storage and Conversion of Energy III / Functional Materials I
MM 12.2: Talk
Tuesday, March 10, 2026, 10:30–10:45, SCH/A216
TiO2 meets water: Band alignment and spectral properties for solar-driven catalysis using Koopmans spectral functionals — •Marija Stojkovic1, Edward Linscott2,3, and Nicola Marzari1,2,3 — 1Theory and Simulations of Materials (THEOS), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland — 2Center for Scientific Computing, Theory and Data, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland — 3National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute, 5232 Villigen PSI, Switzerland
Photocatalytic water splitting has drawn considerable attention for renewable energy production. Thanks to its favorable band gap and band-edge positions, titanium dioxide has remained one of the most promising materials since its first reported photocatalytic water splitting. However, conventional computational approaches often struggle to accurately predict band gaps and band alignments. Here, we showcase the capabilities of Koopmans spectral functionals for evaluating photocatalysts* properties, showing how these can accurately predict band structures and level alignments for rutile, anatase, and brookite TiO2. Furthermore, we investigate the impact of explicit water on band alignment at TiO2-water interface by combining advanced molecular dynamics methods with electronic-structure Koopmans calculations.
Keywords: koopmans spectral functionals; photocatalysis; photocatalytic water splitting; electronic-structure calculations