Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>TiO</mml:mi> <mml:m

Photocatalytic water splitting has attracted considerable attention for renewable energy pro- duction. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains one of the most promising photocatalysts, due to its suitable band gap and band-edge positions. However, predicting both of these properties is a challenging task for existing compu- tational