Hollow Li20B60 Cage: Stability and Hydrogen Storage
A stable hollow Li20B60 cage with D2 symmetry has been identified using first-principles density functional theory studies. The results of vibrational frequency analysis and molecular dynamics simulations demonstrate that this Li20B60 cage is exceptionally stable. The feasibility of functionalizing...
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| Format: | Online |
| Language: | English |
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Nature Publishing Group
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4830930/ |
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pubmed-48309302016-04-19 Hollow Li20B60 Cage: Stability and Hydrogen Storage Wang, Jing Wei, Zhi-Jing Zhao, Hui-Yan Liu, Ying Article A stable hollow Li20B60 cage with D2 symmetry has been identified using first-principles density functional theory studies. The results of vibrational frequency analysis and molecular dynamics simulations demonstrate that this Li20B60 cage is exceptionally stable. The feasibility of functionalizing Li20B60 cage for hydrogen storage was explored theoretically. Our calculated results show that the Li20B60 molecule can adsorb a maximum of 28 hydrogen molecules. With a hydrogen uptake of 8.190 wt% and an average binding energy of 0.336 eV/H2, Li20B60 is a remarkable high-capacity storage medium. Nature Publishing Group 2016-04-14 /pmc/articles/PMC4830930/ /pubmed/27076264 http://dx.doi.org/10.1038/srep24500 Text en Copyright © 2016, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Wang, Jing Wei, Zhi-Jing Zhao, Hui-Yan Liu, Ying |
| spellingShingle |
Wang, Jing Wei, Zhi-Jing Zhao, Hui-Yan Liu, Ying Hollow Li20B60 Cage: Stability and Hydrogen Storage |
| author_facet |
Wang, Jing Wei, Zhi-Jing Zhao, Hui-Yan Liu, Ying |
| author_sort |
Wang, Jing |
| title |
Hollow Li20B60 Cage: Stability and Hydrogen Storage |
| title_short |
Hollow Li20B60 Cage: Stability and Hydrogen Storage |
| title_full |
Hollow Li20B60 Cage: Stability and Hydrogen Storage |
| title_fullStr |
Hollow Li20B60 Cage: Stability and Hydrogen Storage |
| title_full_unstemmed |
Hollow Li20B60 Cage: Stability and Hydrogen Storage |
| title_sort |
hollow li20b60 cage: stability and hydrogen storage |
| description |
A stable hollow Li20B60 cage with D2 symmetry has been identified using first-principles density functional theory studies. The results of vibrational frequency analysis and molecular dynamics simulations demonstrate that this Li20B60 cage is exceptionally stable. The feasibility of functionalizing Li20B60 cage for hydrogen storage was explored theoretically. Our calculated results show that the Li20B60 molecule can adsorb a maximum of 28 hydrogen molecules. With a hydrogen uptake of 8.190 wt% and an average binding energy of 0.336 eV/H2, Li20B60 is a remarkable high-capacity storage medium. |
| publisher |
Nature Publishing Group |
| publishDate |
2016 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4830930/ |
| _version_ |
1613565985359396864 |