Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction
The growing emphasis on green energy has spurred momentum in research and development within the field of photocatalytic materials, particularly for green hydrogen production. Among the most abundant oxides on Earth, oxychalcogenides stand out for their cost-effectiveness and ease of synthesis. In t...
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MDPI AG
2024-11-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/14/23/1869 |
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| author | Oumaima Ben Abdelhadi Majid El Kassaoui Hajar Moatassim Ahmed Kotbi Mohamed Balli Omar Mounkachi Mustapha Jouiad |
| author_facet | Oumaima Ben Abdelhadi Majid El Kassaoui Hajar Moatassim Ahmed Kotbi Mohamed Balli Omar Mounkachi Mustapha Jouiad |
| author_sort | Oumaima Ben Abdelhadi |
| collection | DOAJ |
| description | The growing emphasis on green energy has spurred momentum in research and development within the field of photocatalytic materials, particularly for green hydrogen production. Among the most abundant oxides on Earth, oxychalcogenides stand out for their cost-effectiveness and ease of synthesis. In this context, we present an investigation of the potential use of BiAgOS as an efficient photocatalyst for hydrogen generation. Utilizing density functional theory and ab initio molecular dynamics (AIMD) simulations, we computed its physical properties and assessed its photocatalytic performance. Specifically, using Heyd–Scuseria–Ernzerhof corrections, our calculations yielded an appropriate electronic gap of ~1.47 eV necessary for driving the water-splitting reaction. Additionally, we obtained a very high optical absorption coefficient of ~5 × 10<sup>5</sup>/cm<sup>–1</sup> and an estimation of hydrogen generation yield of ~289.56 µmol∙g<sup>–1</sup>. These findings suggest that BiAgOS holds promise for enabling the development of cheap, reliable, and highly efficient photocatalysts for hydrogen production. |
| format | Article |
| id | doaj-art-0a12305631664e8fbf9c0c62eaa117e4 |
| institution | Kabale University |
| issn | 2079-4991 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj-art-0a12305631664e8fbf9c0c62eaa117e42024-12-13T16:29:12ZengMDPI AGNanomaterials2079-49912024-11-011423186910.3390/nano14231869Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution ReactionOumaima Ben Abdelhadi0Majid El Kassaoui1Hajar Moatassim2Ahmed Kotbi3Mohamed Balli4Omar Mounkachi5Mustapha Jouiad6Laboratory of Physics of Condensed Matter (LPMC), University of Picardie Jules Verne, Scientific Pole, 33 Rue Saint-Leu, CEDEX 1, 80039 Amiens, FranceLaboratory of Condensed Matter and Interdisciplinary Sciences, Physics Department, Faculty of Sciences, Mohammed V University in Rabat, Rabat 8007, MoroccoLaboratory of Condensed Matter and Interdisciplinary Sciences, Physics Department, Faculty of Sciences, Mohammed V University in Rabat, Rabat 8007, MoroccoLaboratory of Physics of Condensed Matter (LPMC), University of Picardie Jules Verne, Scientific Pole, 33 Rue Saint-Leu, CEDEX 1, 80039 Amiens, FranceAMEEC Team, LERMA, International University of Rabat, Parc Technopolis, Rocade de Rabat-Sale, Rabat 11100, MoroccoLaboratory of Condensed Matter and Interdisciplinary Sciences, Physics Department, Faculty of Sciences, Mohammed V University in Rabat, Rabat 8007, MoroccoLaboratory of Physics of Condensed Matter (LPMC), University of Picardie Jules Verne, Scientific Pole, 33 Rue Saint-Leu, CEDEX 1, 80039 Amiens, FranceThe growing emphasis on green energy has spurred momentum in research and development within the field of photocatalytic materials, particularly for green hydrogen production. Among the most abundant oxides on Earth, oxychalcogenides stand out for their cost-effectiveness and ease of synthesis. In this context, we present an investigation of the potential use of BiAgOS as an efficient photocatalyst for hydrogen generation. Utilizing density functional theory and ab initio molecular dynamics (AIMD) simulations, we computed its physical properties and assessed its photocatalytic performance. Specifically, using Heyd–Scuseria–Ernzerhof corrections, our calculations yielded an appropriate electronic gap of ~1.47 eV necessary for driving the water-splitting reaction. Additionally, we obtained a very high optical absorption coefficient of ~5 × 10<sup>5</sup>/cm<sup>–1</sup> and an estimation of hydrogen generation yield of ~289.56 µmol∙g<sup>–1</sup>. These findings suggest that BiAgOS holds promise for enabling the development of cheap, reliable, and highly efficient photocatalysts for hydrogen production.https://www.mdpi.com/2079-4991/14/23/1869oxychalcogenidesBiAgOShydrogen productiondensity functional theory (DFT)photocatalysis |
| spellingShingle | Oumaima Ben Abdelhadi Majid El Kassaoui Hajar Moatassim Ahmed Kotbi Mohamed Balli Omar Mounkachi Mustapha Jouiad Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction Nanomaterials oxychalcogenides BiAgOS hydrogen production density functional theory (DFT) photocatalysis |
| title | Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction |
| title_full | Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction |
| title_fullStr | Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction |
| title_full_unstemmed | Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction |
| title_short | Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction |
| title_sort | unveiling the photocatalytic potential of biagos solid solution for hydrogen evolution reaction |
| topic | oxychalcogenides BiAgOS hydrogen production density functional theory (DFT) photocatalysis |
| url | https://www.mdpi.com/2079-4991/14/23/1869 |
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