| Autor: |
Omar H. Abd-Elkader, Hazem Abdelsalam, Mahmoud A.S. Sakr, Mohamed M. Atta, Nahed H. Teleb, Qinfang Zhang |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Results in Chemistry, Vol 7, Iss , Pp 101436- (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2211-7156 |
| DOI: |
10.1016/j.rechem.2024.101436 |
| Popis: |
The electronic and optical properties and hydrogen storage capacity of doped two-dimensional TiO2 quantum dots are studied using density functional theory computations. The considered dopants are C, S, N, Fe, Ni, and Zn. Temperature stability is confirmed at 500 K according to ab initio molecular dynamics simulations. Doping and vacancy formation increase the energy gap due to the relaxation of Ti-atoms by additional electrons from the dopants or surface reconstruction after removing O or Ti atoms. The UV–Vis absorption spectra imply that the dominant absorption peak experiences a blue shift after doping and vacancies. The pristine TiO2 is promising for hydrogen storage with suitable adsorption energy that can be enhanced by doping. We obtained a gravimetric adsorption capacity of 6.23 wt% which is higher than the 6.0 wt% issued by the US Department of Energy. Therefore, the high adsorption capacity/energy and thermal stability render TiO2 nanodots promising for efficient H2-storage devices. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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