Retention of chemisorbed hydrogen in SWCNTs with endohedral nickel atoms at increased temperature: reactive MD simulation

Улжаев, У., Эргашева, А., Мехмонов, К., Мирзаев, C., Халилов, У.

O‘zbekiston fizika jurnali · 2024-yil

Annotatsiya

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.

Maqola ma’lumotlari
MualliflarУлжаев, У., Эргашева, А., Мехмонов, К., Мирзаев, C., Халилов, У.
JurnalO‘zbekiston fizika jurnali
NashriyotЎзбекистон Республикаси Фанлар академияси
ISSN1025-8817, 2181-077X
Nashr sanasi2024-10-13
Jild26
Son3
TilIngliz
Ilmiy sohaFizika-matematika
DOI10.52304/.v26i3.541
Indeksga qo‘shilgan2026-08-26

DOI: 10.52304/.v26i3.541 · Maqolaning asl sahifasi

Kalit so‘zlar

водородная энергия, углеродные нанотрубки, реактивная молекулярная динамика, десорбция водорода, эндоэдральные атомы никеля, hydrogen energy, carbon nanotube, reactive molecular dynamics, hydrogen desorption, endohedral nickel atoms

Ilmiy soha

Fizika-matematika

Iqtibos keltirish

APAУлжаев, У., Эргашева, А., Мехмонов, К., Мирзаев, C., & Халилов, У. (2024). Retention of chemisorbed hydrogen in SWCNTs with endohedral nickel atoms at increased temperature: reactive MD simulation. O‘zbekiston fizika jurnali, 26(3). https://doi.org/10.52304/.v26i3.541
GOST (OAK)Улжаев, У. va b. Retention of chemisorbed hydrogen in SWCNTs with endohedral nickel atoms at increased temperature: reactive MD simulation // O‘zbekiston fizika jurnali. – 2024. – T. 26, № 3. – DOI: 10.52304/.v26i3.541.
MLAУлжаев, У., Эргашева, А., Мехмонов, К., Мирзаев, C., and Халилов, У. “Retention of chemisorbed hydrogen in SWCNTs with endohedral nickel atoms at increased temperature: reactive MD simulation.” O‘zbekiston fizika jurnali, 26(3), 2024. https://doi.org/10.52304/.v26i3.541
ChicagoУлжаев, У., Эргашева, А., Мехмонов, К., Мирзаев, C., and Халилов, У. “Retention of chemisorbed hydrogen in SWCNTs with endohedral nickel atoms at increased temperature: reactive MD simulation.” O‘zbekiston fizika jurnali, 26(3) (2024). https://doi.org/10.52304/.v26i3.541
HarvardУлжаев, У., Эргашева, А., Мехмонов, К., Мирзаев, C., and Халилов, У (2024) ‘Retention of chemisorbed hydrogen in SWCNTs with endohedral nickel atoms at increased temperature: reactive MD simulation’, O‘zbekiston fizika jurnali, 26(3). https://doi.org/10.52304/.v26i3.541
BibTeX
@article{article2024,
  title = {Retention of chemisorbed hydrogen in SWCNTs with endohedral nickel atoms at increased temperature: reactive MD simulation},
  author = {Улжаев, У. and Эргашева, А. and Мехмонов, К. and Мирзаев, C. and Халилов, У.},
  journal = {O‘zbekiston fizika jurnali},
  year = {2024},
  volume = {26},
  number = {3},
  doi = {10.52304/.v26i3.541},
  url = {https://doi.org/10.52304/.v26i3.541}
}

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