Computational exploration of two-dimensional materials for photocatalytic water splitting
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Abdulrahman Alhaidar thesis. Available under License Creative Commons Attribution Non-commercial No Derivatives 4.0. |
Description
Two-dimensional (2D) materials have outstanding electronic and physical properties, both in theory and practice, which make them suitable for hydrogen production using water splitting. The exploration of new 2D materials that have excellent visible-light absorption and suitable band alignment is essential for efficient photostatic water splitting. In this work, we computationally studied structural properties, edge positions of the conduction band minimum (CBM) and the valence band maximum (VBM), and electronic, and optical properties for unexplored 2D materials using density functional theory (DFT).
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| ID Code: | 248235 |
|---|---|
| Item Type: | QUT Thesis (PhD) |
| Supervisor: | Du, Aijun, Kou, Liangzhi, & Liao, Ting |
| Keywords: | Density functional theory (DFT), Water Splitting, Photocatalytic, Two-dimensional, First-principles calculation |
| DOI: | 10.5204/thesis.eprints.248235 |
| Pure ID: | 167524010 |
| Divisions: | Current > QUT Faculties and Divisions > Faculty of Science Current > Schools > School of Chemistry & Physics |
| Institution: | Queensland University of Technology |
| Deposited On: | 29 Apr 2024 07:31 |
| Last Modified: | 29 Apr 2024 07:31 |
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