| Autor: |
Marianela Gómez-Toledo, Khalid Boulahya, M. Elena Arroyo-de Dompablo |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
|
| Zdroj: |
Engineering Proceedings, Vol 31, Iss 1, p 3 (2022) |
| Druh dokumentu: |
article |
| ISSN: |
2673-4591 |
| DOI: |
10.3390/ASEC2022-13794 |
| Popis: |
With hydrogen as one of the energetic vectors craved for use in the future, the successful de-carbonization of the energy sector will require an increase in hydrogen production from renewable resources. Materials that are able to catalyze the water-splitting reaction through sunlight absorption have been widely studied as an adequate solution for green hydrogen generation. Among the proposed tantalum-based oxide materials, Sr2Ta2O7 displays moderate photocatalytic activity. Aiming to improve the photocatalytic properties by means of compositional modifications, this work presents a DFT study of the Sr substitution with Ca. The structural, energetic, and electronic features of the phases of CaxSr2−xTa2O7 (0 < x < 1) have been examined. The computational results utilizing the SCAN functional show that there is a slight decrement in the band gap value (from 3.65 eV for x = 0 to 3.50 eV for x = 1) concomitant to a minor distortion of the crystal structure. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
|
