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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2504.20652 |
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| _version_ | 1866909596927393792 |
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| author | Piyanzina, Irina I. Burganova, Regina M. Kaviani, Sadegh Nedopekin, Oleg V. Zakaryan, Hayk |
| author_facet | Piyanzina, Irina I. Burganova, Regina M. Kaviani, Sadegh Nedopekin, Oleg V. Zakaryan, Hayk |
| contents | Developing electrode materials with exceptional electrical conductivity, robust chemical stability, rapid charge and discharge rates, and high storage capacity is essential for advancing high-performance metal-ion batteries. This study explores the two-dimensional, 18-crown-6-like N8 structure (2D-N8) as a promising electrode material for next-generation rechargeable post-lithium batteries. We thoroughly investigated the pristine N8 structures, focusing on their stability and performance metrics. Our analysis revealed remarkable structural stability across the board. Additionally, electronic calculations indicated a small band gap of 0.54 eV for the N8 monolayer, suggesting favorable electronic properties for battery applications. When we evaluated a series of metal ions as adsorbates, we found that the pristine N8 monolayer achieved an impressive storage capacity of 1675 mAh/g for sodium (Na) and magnesium (Mg) ions, highlighting its potential for effective ion storage. Our findings suggest that the engineered 2D-N8 structure offers a unique combination of stability and electrochemical performance that could significantly contribute to developing efficient and durable energy storage technologies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_20652 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A DFT study on 18-crown-6-like-N$_8$ structure as a material for metal-ions storage: stability and performance Piyanzina, Irina I. Burganova, Regina M. Kaviani, Sadegh Nedopekin, Oleg V. Zakaryan, Hayk Materials Science Developing electrode materials with exceptional electrical conductivity, robust chemical stability, rapid charge and discharge rates, and high storage capacity is essential for advancing high-performance metal-ion batteries. This study explores the two-dimensional, 18-crown-6-like N8 structure (2D-N8) as a promising electrode material for next-generation rechargeable post-lithium batteries. We thoroughly investigated the pristine N8 structures, focusing on their stability and performance metrics. Our analysis revealed remarkable structural stability across the board. Additionally, electronic calculations indicated a small band gap of 0.54 eV for the N8 monolayer, suggesting favorable electronic properties for battery applications. When we evaluated a series of metal ions as adsorbates, we found that the pristine N8 monolayer achieved an impressive storage capacity of 1675 mAh/g for sodium (Na) and magnesium (Mg) ions, highlighting its potential for effective ion storage. Our findings suggest that the engineered 2D-N8 structure offers a unique combination of stability and electrochemical performance that could significantly contribute to developing efficient and durable energy storage technologies. |
| title | A DFT study on 18-crown-6-like-N$_8$ structure as a material for metal-ions storage: stability and performance |
| topic | Materials Science |
| url | https://arxiv.org/abs/2504.20652 |