Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphs
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2024
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866918402406219776 |
|---|---|
| author | Stojkovic, Marija Linscott, Edward Marzari, Nicola |
| author_facet | Stojkovic, Marija Linscott, Edward Marzari, Nicola |
| contents | Photocatalytic water splitting has attracted considerable attention for renewable energy production. 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 computational methods. Here we show how Koopmans spectral functionals can accurately predict the band structure and level alignment of rutile, anatase, and brookite TiO$_2$ using a computationally efficient workflow that only requires (a) a DFT calculation of the photocatalyst/vacuum interface and (b) a Koopmans spectral functional calculation of the bulk photocatalyst. The success of this approach for TiO$_2$ suggests that this strategy could be deployed for assessing the suitability of novel photocatalyst candidates. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_17488 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphs Stojkovic, Marija Linscott, Edward Marzari, Nicola Materials Science Chemical Physics Computational Physics Photocatalytic water splitting has attracted considerable attention for renewable energy production. 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 computational methods. Here we show how Koopmans spectral functionals can accurately predict the band structure and level alignment of rutile, anatase, and brookite TiO$_2$ using a computationally efficient workflow that only requires (a) a DFT calculation of the photocatalyst/vacuum interface and (b) a Koopmans spectral functional calculation of the bulk photocatalyst. The success of this approach for TiO$_2$ suggests that this strategy could be deployed for assessing the suitability of novel photocatalyst candidates. |
| title | Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphs |
| topic | Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2412.17488 |