Despite significant advances in hydrogen storage using carbon-based nanomaterials such as carbon nanotubes (CNTs), attempts to significant increase the hydrogen storage capacity are still lacking. This study examines the effect of endohedral nickel atoms on the retention of hydrogen atoms on single-walled carbon nanotubes (SWCNTs) at different temperatures using reactive molecular dynamics (MD) simulations. The results show that endohedral nickel atoms enhance hydrogen chemisorption on the surface of SWCNTs at temperatures above room temperature. In particular, increasing the volume fraction of nickel atoms in SWCNTs leads to an increase in the bond order to 2.69%, an increase in the average partial charge to 17.24%, and an increase in the gravimetric density to 3.08%. These results provide insights into the mechanisms by which endohedral metal atoms can improve the hydrogen storage capacity of CNTs, which contributes to the development of more efficient and practical hydrogen storage technologies.
| Mualliflar | Улжаев, У., Эргашева, А., Мехмонов, К., Мирзаев, C., Халилов, У. |
|---|---|
| Jurnal | O‘zbekiston fizika jurnali |
| Nashr sanasi | 2024-10-13 |
| Jild | 26 |
| Son | 3 |
| Til | Rus |
| DOI | 10.52304/.v26i3.541 |
DOI: 10.52304/.v26i3.541 · Maqolaning asl sahifasi
водородная энергия, углеродные нанотрубки, реактивная молекулярная динамика, десорбция водорода, эндоэдральные атомы никеля, hydrogen energy, carbon nanotube, reactive molecular dynamics, hydrogen desorption, endohedral nickel atoms
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