DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N)
Abstract This study investigates the hydrogen storage capacity of co-doped graphene with non-bonded B and N atoms (BC4N) using density functional theory (DFT). The optimized structure reveals the introduction of co-doping ripples the surface, enhancing potential hydrogen storage applications. The ad...
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Nature Portfolio
2025-08-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-14088-8 |
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| author | N. N. Mostafa Kamal A. Soliman S. M. Abd El Haleem W. S. Abdel Halim |
| author_facet | N. N. Mostafa Kamal A. Soliman S. M. Abd El Haleem W. S. Abdel Halim |
| author_sort | N. N. Mostafa |
| collection | DOAJ |
| description | Abstract This study investigates the hydrogen storage capacity of co-doped graphene with non-bonded B and N atoms (BC4N) using density functional theory (DFT). The optimized structure reveals the introduction of co-doping ripples the surface, enhancing potential hydrogen storage applications. The adsorption behavior of Li and Na atoms on the BC4N surface is examined, demonstrating a higher binding energy, surpassing their cohesive energies. Density of State (DOS), Partial Density of State (PDOS), and charge transfer analyses indicate electron donation from Li and Na to BC4N monolayer, establishing BC4N as an electron acceptor. The investigation extends to H2 adsorption on Li/BC4N and Na/BC4N systems, revealing a non-dissociative form and a cooperative effect with increasing H2 molecules. The hydrogen storage gravimetric density is calculated, and desorption temperatures are determined, highlighting the potential of Li/BC4N and Na/BC4N as promising candidates for efficient hydrogen storage. |
| format | Article |
| id | doaj-art-96535c0d8f4e4c5db9a70eeda5828b1c |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-96535c0d8f4e4c5db9a70eeda5828b1c2025-08-24T11:19:06ZengNature PortfolioScientific Reports2045-23222025-08-0115111510.1038/s41598-025-14088-8DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N)N. N. Mostafa0Kamal A. Soliman1S. M. Abd El Haleem2W. S. Abdel Halim3Department of Chemistry, Faculty of Science, Zagazig UniversityDepartment of Chemistry, Faculty of Science, Benha UniversityDepartment of Chemistry, Faculty of Science, Zagazig UniversityDepartment of Chemistry, Faculty of Science, Zagazig UniversityAbstract This study investigates the hydrogen storage capacity of co-doped graphene with non-bonded B and N atoms (BC4N) using density functional theory (DFT). The optimized structure reveals the introduction of co-doping ripples the surface, enhancing potential hydrogen storage applications. The adsorption behavior of Li and Na atoms on the BC4N surface is examined, demonstrating a higher binding energy, surpassing their cohesive energies. Density of State (DOS), Partial Density of State (PDOS), and charge transfer analyses indicate electron donation from Li and Na to BC4N monolayer, establishing BC4N as an electron acceptor. The investigation extends to H2 adsorption on Li/BC4N and Na/BC4N systems, revealing a non-dissociative form and a cooperative effect with increasing H2 molecules. The hydrogen storage gravimetric density is calculated, and desorption temperatures are determined, highlighting the potential of Li/BC4N and Na/BC4N as promising candidates for efficient hydrogen storage.https://doi.org/10.1038/s41598-025-14088-8Hydrogen storageCo-doped grapheneLi and na decorationDOSPDOSGravimetric density |
| spellingShingle | N. N. Mostafa Kamal A. Soliman S. M. Abd El Haleem W. S. Abdel Halim DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N) Scientific Reports Hydrogen storage Co-doped graphene Li and na decoration DOS PDOS Gravimetric density |
| title | DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N) |
| title_full | DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N) |
| title_fullStr | DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N) |
| title_full_unstemmed | DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N) |
| title_short | DFT investigation of efficient hydrogen storage utilizing Li and Na decorated co-doped graphene (B/N) |
| title_sort | dft investigation of efficient hydrogen storage utilizing li and na decorated co doped graphene b n |
| topic | Hydrogen storage Co-doped graphene Li and na decoration DOS PDOS Gravimetric density |
| url | https://doi.org/10.1038/s41598-025-14088-8 |
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