Hollow Li(20)B(60) Cage: Stability and Hydrogen Storage

A stable hollow Li(20)B(60) cage with D(2) symmetry has been identified using first-principles density functional theory studies. The results of vibrational frequency analysis and molecular dynamics simulations demonstrate that this Li(20)B(60) cage is exceptionally stable. The feasibility of functi...

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Autores principales: Wang, Jing, Wei, Zhi-Jing, Zhao, Hui-Yan, Liu, Ying
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4830930/
https://www.ncbi.nlm.nih.gov/pubmed/27076264
http://dx.doi.org/10.1038/srep24500
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author Wang, Jing
Wei, Zhi-Jing
Zhao, Hui-Yan
Liu, Ying
author_facet Wang, Jing
Wei, Zhi-Jing
Zhao, Hui-Yan
Liu, Ying
author_sort Wang, Jing
collection PubMed
description A stable hollow Li(20)B(60) cage with D(2) symmetry has been identified using first-principles density functional theory studies. The results of vibrational frequency analysis and molecular dynamics simulations demonstrate that this Li(20)B(60) cage is exceptionally stable. The feasibility of functionalizing Li(20)B(60) cage for hydrogen storage was explored theoretically. Our calculated results show that the Li(20)B(60) 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/H(2), Li(20)B(60) is a remarkable high-capacity storage medium.
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spelling pubmed-48309302016-04-19 Hollow Li(20)B(60) Cage: Stability and Hydrogen Storage Wang, Jing Wei, Zhi-Jing Zhao, Hui-Yan Liu, Ying Sci Rep Article A stable hollow Li(20)B(60) cage with D(2) symmetry has been identified using first-principles density functional theory studies. The results of vibrational frequency analysis and molecular dynamics simulations demonstrate that this Li(20)B(60) cage is exceptionally stable. The feasibility of functionalizing Li(20)B(60) cage for hydrogen storage was explored theoretically. Our calculated results show that the Li(20)B(60) 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/H(2), Li(20)B(60) 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/
spellingShingle Article
Wang, Jing
Wei, Zhi-Jing
Zhao, Hui-Yan
Liu, Ying
Hollow Li(20)B(60) Cage: Stability and Hydrogen Storage
title Hollow Li(20)B(60) Cage: Stability and Hydrogen Storage
title_full Hollow Li(20)B(60) Cage: Stability and Hydrogen Storage
title_fullStr Hollow Li(20)B(60) Cage: Stability and Hydrogen Storage
title_full_unstemmed Hollow Li(20)B(60) Cage: Stability and Hydrogen Storage
title_short Hollow Li(20)B(60) Cage: Stability and Hydrogen Storage
title_sort hollow li(20)b(60) cage: stability and hydrogen storage
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4830930/
https://www.ncbi.nlm.nih.gov/pubmed/27076264
http://dx.doi.org/10.1038/srep24500
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