Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , , , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866916770564014080 |
|---|---|
| author | Laranjeira, Jose A. S. Martins, Nicolas F. Lima, Kleuton A. L. Aparicio-Huacarpuma, Bill. D. Junior, Luiz A. Ribeiro Chen, Xihao Galvao, Douglas S. Sambrano, Julio R. |
| author_facet | Laranjeira, Jose A. S. Martins, Nicolas F. Lima, Kleuton A. L. Aparicio-Huacarpuma, Bill. D. Junior, Luiz A. Ribeiro Chen, Xihao Galvao, Douglas S. Sambrano, Julio R. |
| contents | Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory calculations. Potassium atoms bind strongly to the GPD monolayer, and ab initio molecular dynamics (AIMD) simulations confirm the thermal stability of the functionalized system at 300 K. Hydrogen adsorption energies range from -0.11 to -0.14 eV per H$_2$, denoting reversible storage. At full coverage (18 H$_2$ molecules), the system reaches a storage capacity of 8.82 wt\%, exceeding the U.S. DOE target. AIMD simulations reveal spontaneous H$_2$ desorption at ambient temperature, demonstrating excellent reversibility. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_00604 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage Laranjeira, Jose A. S. Martins, Nicolas F. Lima, Kleuton A. L. Aparicio-Huacarpuma, Bill. D. Junior, Luiz A. Ribeiro Chen, Xihao Galvao, Douglas S. Sambrano, Julio R. Materials Science Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory calculations. Potassium atoms bind strongly to the GPD monolayer, and ab initio molecular dynamics (AIMD) simulations confirm the thermal stability of the functionalized system at 300 K. Hydrogen adsorption energies range from -0.11 to -0.14 eV per H$_2$, denoting reversible storage. At full coverage (18 H$_2$ molecules), the system reaches a storage capacity of 8.82 wt\%, exceeding the U.S. DOE target. AIMD simulations reveal spontaneous H$_2$ desorption at ambient temperature, demonstrating excellent reversibility. |
| title | Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.00604 |