Hydrogen storage of Li(4)&B(36) cluster

The Saturn-like charge-transfer complex Li(4)&B(36), which was recently predicted with extensive first-principles theory calculations, were studied as a candidate for hydrogen storage material in the present work. The bonding characters of Li-B, B-B and Li-H(2) bonds were revealed by the quantum...

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Autores principales: Du, Jiguang, Sun, Xiyuan, Zhang, Li, Zhang, Chuanyu, Jiang, Gang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5792484/
https://www.ncbi.nlm.nih.gov/pubmed/29386581
http://dx.doi.org/10.1038/s41598-018-20452-8
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author Du, Jiguang
Sun, Xiyuan
Zhang, Li
Zhang, Chuanyu
Jiang, Gang
author_facet Du, Jiguang
Sun, Xiyuan
Zhang, Li
Zhang, Chuanyu
Jiang, Gang
author_sort Du, Jiguang
collection PubMed
description The Saturn-like charge-transfer complex Li(4)&B(36), which was recently predicted with extensive first-principles theory calculations, were studied as a candidate for hydrogen storage material in the present work. The bonding characters of Li-B, B-B and Li-H(2) bonds were revealed by the quantum theory of atoms in molecules (QTAIM). Each Li atom in Li(4)&B(36) cluster can bind six H(2) molecules at most, which results into the gravimetric density of 10.4%. The adsorption energies of H(2) molecules on Li(4)&B(36) cluster are predicted in the range of 0.08-0.14 eV at the wB97x level of theory.
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spelling pubmed-57924842018-02-12 Hydrogen storage of Li(4)&B(36) cluster Du, Jiguang Sun, Xiyuan Zhang, Li Zhang, Chuanyu Jiang, Gang Sci Rep Article The Saturn-like charge-transfer complex Li(4)&B(36), which was recently predicted with extensive first-principles theory calculations, were studied as a candidate for hydrogen storage material in the present work. The bonding characters of Li-B, B-B and Li-H(2) bonds were revealed by the quantum theory of atoms in molecules (QTAIM). Each Li atom in Li(4)&B(36) cluster can bind six H(2) molecules at most, which results into the gravimetric density of 10.4%. The adsorption energies of H(2) molecules on Li(4)&B(36) cluster are predicted in the range of 0.08-0.14 eV at the wB97x level of theory. Nature Publishing Group UK 2018-01-31 /pmc/articles/PMC5792484/ /pubmed/29386581 http://dx.doi.org/10.1038/s41598-018-20452-8 Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Du, Jiguang
Sun, Xiyuan
Zhang, Li
Zhang, Chuanyu
Jiang, Gang
Hydrogen storage of Li(4)&B(36) cluster
title Hydrogen storage of Li(4)&B(36) cluster
title_full Hydrogen storage of Li(4)&B(36) cluster
title_fullStr Hydrogen storage of Li(4)&B(36) cluster
title_full_unstemmed Hydrogen storage of Li(4)&B(36) cluster
title_short Hydrogen storage of Li(4)&B(36) cluster
title_sort hydrogen storage of li(4)&b(36) cluster
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5792484/
https://www.ncbi.nlm.nih.gov/pubmed/29386581
http://dx.doi.org/10.1038/s41598-018-20452-8
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AT jianggang hydrogenstorageofli4b36cluster

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