Publication
Title
Can endohedral transition metals enhance hydrogen storage in carbon nanotubes?
Author
Abstract
The safe and efficient use of hydrogen energy, which is in high demand worldwide today, requires efficient hydrogen storage. Despite significant advances in hydrogen storage using carbon-based nanomaterials, including carbon nanotubes (CNTs), efforts to substantially increase the storage capacity remain less effective. In this work, we demonstrate the effect of endohedral transition metal atoms on the hydrogen storage capacity of CNTs using reactive molecular dynamics simulations. We find that an increase in the volume fraction of endohedral nickel atoms leads to an increase in the concentration of physisorbed hydrogen molecules around single-walled CNTs (SWNTs) by approximately 1.6 times compared to pure SWNTs. The obtained results provide insight into the underlying mechanisms of how endohedral transition metal atoms enhance the hydrogen storage ability of SWNTs under nearly ambient conditions.
Language
English
Source (journal)
International journal of hydrogen energy. - Oxford
Publication
Oxford : 2024
ISSN
0360-3199
DOI
10.1016/J.IJHYDENE.2023.11.195
Volume/pages
55 (2024) , p. 640-610
ISI
001142427400001
Full text (Publisher's DOI)
Full text (open access)
The author-created version that incorporates referee comments and is the accepted for publication version Available from 20.06.2024
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Project info
Computational exploration of new pathways in gas conversion on novel nanocatalysts.
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identifier
Creation 11.01.2024
Last edited 11.03.2024
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