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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2503.07795 |
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| _version_ | 1866917950886248448 |
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| author | Bousquet, Matthew Zhan, Jiawei Luo, Chunxin Martinson, Alex B. Gygi, Francois Galli, Giulia |
| author_facet | Bousquet, Matthew Zhan, Jiawei Luo, Chunxin Martinson, Alex B. Gygi, Francois Galli, Giulia |
| contents | Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising photoelectrode for the production of hydrogen peroxide. We then investigate the surface in contact with water and show that the electronic states of In$_2$O$_3$ are appropriately positioned in energy to facilitate the two-electron water oxidation reaction (WOR) over the competing four-electron oxygen evolution reaction. We further propose that the use of strained thin films interfaced with water is beneficial in decreasing the optical gap of In$_2$O$_3$ and thus utilizing a wider portion of the solar spectrum for the WOR. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_07795 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Computational study of indium oxide photoelectrodes Bousquet, Matthew Zhan, Jiawei Luo, Chunxin Martinson, Alex B. Gygi, Francois Galli, Giulia Materials Science Chemical Physics Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising photoelectrode for the production of hydrogen peroxide. We then investigate the surface in contact with water and show that the electronic states of In$_2$O$_3$ are appropriately positioned in energy to facilitate the two-electron water oxidation reaction (WOR) over the competing four-electron oxygen evolution reaction. We further propose that the use of strained thin films interfaced with water is beneficial in decreasing the optical gap of In$_2$O$_3$ and thus utilizing a wider portion of the solar spectrum for the WOR. |
| title | Computational study of indium oxide photoelectrodes |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2503.07795 |