Hydrogen Storage Potential of Chromium-Functionalized Graphene: A First-Principles Investigation
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arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866913963327881216 |
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| author | Tripathy, Pratyasha Jadav, Hetvi Pandey, Himanshu |
| author_facet | Tripathy, Pratyasha Jadav, Hetvi Pandey, Himanshu |
| contents | Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted between graphene systems with single vacancy defects and those without defects, using Cr adsorption. To verify the effectiveness of hydrogen storage, ab initio calculations are carried out both with and without Van der Waals interactions. The system's binding energy is calculated to assess efficiency. According to the Department of Energy in the United States, the ideal range for binding energy for reversible hydrogen storage is between 0.2 and 0.6 eV. To anticipate the stability of the efficient materials at room temperature, this work exploits the molecular dynamics computations to depict their thermal stability spectrum. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_23902 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Hydrogen Storage Potential of Chromium-Functionalized Graphene: A First-Principles Investigation Tripathy, Pratyasha Jadav, Hetvi Pandey, Himanshu Materials Science Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted between graphene systems with single vacancy defects and those without defects, using Cr adsorption. To verify the effectiveness of hydrogen storage, ab initio calculations are carried out both with and without Van der Waals interactions. The system's binding energy is calculated to assess efficiency. According to the Department of Energy in the United States, the ideal range for binding energy for reversible hydrogen storage is between 0.2 and 0.6 eV. To anticipate the stability of the efficient materials at room temperature, this work exploits the molecular dynamics computations to depict their thermal stability spectrum. |
| title | Hydrogen Storage Potential of Chromium-Functionalized Graphene: A First-Principles Investigation |
| topic | Materials Science |
| url | https://arxiv.org/abs/2503.23902 |