Photocatalysts for water splitting using Koopmans spectral functionals: The case of $TiO_2$

Photocatalytic water splitting has drawn considerable attention for renewable energy production. Thanks to its favorable band gap and band-edge positions, titanium dioxide has been a popular choice of catalyst ever since it was first observed to facilitate water splitting. However, current computational approaches face challenges when it comes to predicting band gaps and band edges. Here, we showcase the accuracy of Koopmans spectral functionals for evaluating photocatalysts’ properties, showing how these can accurately predict band structures and level alignments for rutile, anatase, and brookite $TiO_2$. Furthermore, we investigate the impact of explicit water on band alignment combining advanced MD methods with electronic-structure Koopmans calculations.

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