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Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi(4): A First-Principles Study
A two-dimensional graphene-like carbon nitride (g-CN) monolayer decorated with the superatomic cluster NLi(4) was studied for reversible hydrogen storage by first-principles calculations. Molecular dynamics simulations show that the g-CN monolayer has good thermal stability at room temperature. The...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9964983/ https://www.ncbi.nlm.nih.gov/pubmed/36839015 http://dx.doi.org/10.3390/nano13040647 |
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author | Chen, Xihao Hou, Wenjie Zhai, Fuqiang Cheng, Jiang Yuan, Shuang Li, Yihan Wang, Ning Zhang, Liang Ren, Jie |
author_facet | Chen, Xihao Hou, Wenjie Zhai, Fuqiang Cheng, Jiang Yuan, Shuang Li, Yihan Wang, Ning Zhang, Liang Ren, Jie |
author_sort | Chen, Xihao |
collection | PubMed |
description | A two-dimensional graphene-like carbon nitride (g-CN) monolayer decorated with the superatomic cluster NLi(4) was studied for reversible hydrogen storage by first-principles calculations. Molecular dynamics simulations show that the g-CN monolayer has good thermal stability at room temperature. The NLi(4) is firmly anchored on the g-CN monolayer with a binding energy of −6.35 eV. Electronic charges are transferred from the Li atoms of NLi(4) to the g-CN monolayer, mainly due to the hybridization of Li(2s), C(2p), and N(2p) orbitals. Consequently, a spatial local electrostatic field is formed around NLi(4), leading to polarization of the adsorbed hydrogen molecules and further enhancing the electrostatic interactions between the Li atoms and hydrogen. Each NLi(4) can adsorb nine hydrogen molecules with average adsorption energies between −0.152 eV/H(2) and −0.237 eV/H(2). This range is within the reversible hydrogen storage energy window. Moreover, the highest achieved gravimetric capacity is up to 9.2 wt%, which is superior to the 5.5 wt% target set by the U.S. Department of Energy. This study shows that g-CN monolayers decorated with NLi(4) are a good candidate for reversible hydrogen storage. |
format | Online Article Text |
id | pubmed-9964983 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-99649832023-02-26 Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi(4): A First-Principles Study Chen, Xihao Hou, Wenjie Zhai, Fuqiang Cheng, Jiang Yuan, Shuang Li, Yihan Wang, Ning Zhang, Liang Ren, Jie Nanomaterials (Basel) Communication A two-dimensional graphene-like carbon nitride (g-CN) monolayer decorated with the superatomic cluster NLi(4) was studied for reversible hydrogen storage by first-principles calculations. Molecular dynamics simulations show that the g-CN monolayer has good thermal stability at room temperature. The NLi(4) is firmly anchored on the g-CN monolayer with a binding energy of −6.35 eV. Electronic charges are transferred from the Li atoms of NLi(4) to the g-CN monolayer, mainly due to the hybridization of Li(2s), C(2p), and N(2p) orbitals. Consequently, a spatial local electrostatic field is formed around NLi(4), leading to polarization of the adsorbed hydrogen molecules and further enhancing the electrostatic interactions between the Li atoms and hydrogen. Each NLi(4) can adsorb nine hydrogen molecules with average adsorption energies between −0.152 eV/H(2) and −0.237 eV/H(2). This range is within the reversible hydrogen storage energy window. Moreover, the highest achieved gravimetric capacity is up to 9.2 wt%, which is superior to the 5.5 wt% target set by the U.S. Department of Energy. This study shows that g-CN monolayers decorated with NLi(4) are a good candidate for reversible hydrogen storage. MDPI 2023-02-07 /pmc/articles/PMC9964983/ /pubmed/36839015 http://dx.doi.org/10.3390/nano13040647 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Communication Chen, Xihao Hou, Wenjie Zhai, Fuqiang Cheng, Jiang Yuan, Shuang Li, Yihan Wang, Ning Zhang, Liang Ren, Jie Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi(4): A First-Principles Study |
title | Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi(4): A First-Principles Study |
title_full | Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi(4): A First-Principles Study |
title_fullStr | Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi(4): A First-Principles Study |
title_full_unstemmed | Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi(4): A First-Principles Study |
title_short | Reversible Hydrogen Storage Media by g-CN Monolayer Decorated with NLi(4): A First-Principles Study |
title_sort | reversible hydrogen storage media by g-cn monolayer decorated with nli(4): a first-principles study |
topic | Communication |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9964983/ https://www.ncbi.nlm.nih.gov/pubmed/36839015 http://dx.doi.org/10.3390/nano13040647 |
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