Sodium-Decorated P-C3N: A Porous 2D Framework for High-Capacity and Reversible Hydrogen Storage
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2025
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| author | Laranjeira, Jose A. S. Martins, Nicolas F. Lima, Kleuton A. L. Xiao, Lingtao Chen, Xihao Junior, Luiz A. Ribeiro Sambrano, Julio R. |
| author_facet | Laranjeira, Jose A. S. Martins, Nicolas F. Lima, Kleuton A. L. Xiao, Lingtao Chen, Xihao Junior, Luiz A. Ribeiro Sambrano, Julio R. |
| contents | The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a porous carbon nitride monolayer recently proposed as a stable semiconductor. First-principles calculations reveal that Na atoms preferentially adsorb with an adsorption energy of -4.48~eV, effectively suppressing clusterization effects. Upon decoration, the system becomes metallic, while \textit{ab initio} molecular dynamics simulations confirm the thermal stability of Na@P-C$_3$N at 300~K. Hydrogen adsorption on Na@P-C$_3$N occurs through weak physisorption, with energies ranging from -0.18 to -0.28~eV, and desorption temperatures between 231 and 357~K. The system can stably absorb 16 H$_2$ molecules per unit cell, corresponding to a gravimetric storage capacity of 9.88~wt\%, surpassing the U.S. Department of Energy target. These results demonstrate that Na@P-C$_3$N is a promising candidate for lightweight, stable, and reversible hydrogen storage. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_02374 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Sodium-Decorated P-C3N: A Porous 2D Framework for High-Capacity and Reversible Hydrogen Storage Laranjeira, Jose A. S. Martins, Nicolas F. Lima, Kleuton A. L. Xiao, Lingtao Chen, Xihao Junior, Luiz A. Ribeiro Sambrano, Julio R. Materials Science The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a porous carbon nitride monolayer recently proposed as a stable semiconductor. First-principles calculations reveal that Na atoms preferentially adsorb with an adsorption energy of -4.48~eV, effectively suppressing clusterization effects. Upon decoration, the system becomes metallic, while \textit{ab initio} molecular dynamics simulations confirm the thermal stability of Na@P-C$_3$N at 300~K. Hydrogen adsorption on Na@P-C$_3$N occurs through weak physisorption, with energies ranging from -0.18 to -0.28~eV, and desorption temperatures between 231 and 357~K. The system can stably absorb 16 H$_2$ molecules per unit cell, corresponding to a gravimetric storage capacity of 9.88~wt\%, surpassing the U.S. Department of Energy target. These results demonstrate that Na@P-C$_3$N is a promising candidate for lightweight, stable, and reversible hydrogen storage. |
| title | Sodium-Decorated P-C3N: A Porous 2D Framework for High-Capacity and Reversible Hydrogen Storage |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.02374 |