First Principles Study on the Features of Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (x = 0, 1) as a Photocatalytic Material
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...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-12-01
|
| Series: | Engineering Proceedings |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-4591/31/1/3 |
| _version_ | 1827737460100038656 |
|---|---|
| author | Marianela Gómez-Toledo Khalid Boulahya M. Elena Arroyo-de Dompablo |
| author_facet | Marianela Gómez-Toledo Khalid Boulahya M. Elena Arroyo-de Dompablo |
| author_sort | Marianela Gómez-Toledo |
| collection | DOAJ |
| description | 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, Sr<sub>2</sub>Ta<sub>2</sub>O<sub>7</sub> 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 Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (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. |
| first_indexed | 2024-03-11T02:30:23Z |
| format | Article |
| id | doaj.art-030ea54de2ea41f5ad0e4b3cf439a463 |
| institution | Directory Open Access Journal |
| issn | 2673-4591 |
| language | English |
| last_indexed | 2024-03-11T02:30:23Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Engineering Proceedings |
| spelling | doaj.art-030ea54de2ea41f5ad0e4b3cf439a4632023-11-18T10:15:41ZengMDPI AGEngineering Proceedings2673-45912022-12-01311310.3390/ASEC2022-13794First Principles Study on the Features of Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (x = 0, 1) as a Photocatalytic MaterialMarianela Gómez-Toledo0Khalid Boulahya1M. Elena Arroyo-de Dompablo2Departamento de Química Inorgánica, Universidad Complutense de Madrid, 28040 Madrid, SpainDepartamento de Química Inorgánica, Universidad Complutense de Madrid, 28040 Madrid, SpainDepartamento de Química Inorgánica, Universidad Complutense de Madrid, 28040 Madrid, SpainWith 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, Sr<sub>2</sub>Ta<sub>2</sub>O<sub>7</sub> 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 Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (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.https://www.mdpi.com/2673-4591/31/1/3Sr<sub>2</sub>Ta<sub>2</sub>O<sub>7</sub>green hydrogenphotocatalysiswater splittingDFT |
| spellingShingle | Marianela Gómez-Toledo Khalid Boulahya M. Elena Arroyo-de Dompablo First Principles Study on the Features of Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (x = 0, 1) as a Photocatalytic Material Engineering Proceedings Sr<sub>2</sub>Ta<sub>2</sub>O<sub>7</sub> green hydrogen photocatalysis water splitting DFT |
| title | First Principles Study on the Features of Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (x = 0, 1) as a Photocatalytic Material |
| title_full | First Principles Study on the Features of Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (x = 0, 1) as a Photocatalytic Material |
| title_fullStr | First Principles Study on the Features of Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (x = 0, 1) as a Photocatalytic Material |
| title_full_unstemmed | First Principles Study on the Features of Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (x = 0, 1) as a Photocatalytic Material |
| title_short | First Principles Study on the Features of Ca<sub>x</sub>Sr<sub>2−x</sub>Ta<sub>2</sub>O<sub>7</sub> (x = 0, 1) as a Photocatalytic Material |
| title_sort | first principles study on the features of ca sub x sub sr sub 2 x sub ta sub 2 sub o sub 7 sub x 0 1 as a photocatalytic material |
| topic | Sr<sub>2</sub>Ta<sub>2</sub>O<sub>7</sub> green hydrogen photocatalysis water splitting DFT |
| url | https://www.mdpi.com/2673-4591/31/1/3 |
| work_keys_str_mv | AT marianelagomeztoledo firstprinciplesstudyonthefeaturesofcasubxsubsrsub2xsubtasub2subosub7subx01asaphotocatalyticmaterial AT khalidboulahya firstprinciplesstudyonthefeaturesofcasubxsubsrsub2xsubtasub2subosub7subx01asaphotocatalyticmaterial AT melenaarroyodedompablo firstprinciplesstudyonthefeaturesofcasubxsubsrsub2xsubtasub2subosub7subx01asaphotocatalyticmaterial |