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First-principles study of Li-doped planar g-C(3)N(5) as reversible H(2) storage material

Under the background of energy crisis, hydrogen owns the advantage of high combustion and shows considerable environment friendliness; however, to fully utilize this novel resource, the major hurdle lies in its delivery and storage. The development of the in-depth yet systematical methodology for tw...

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Autores principales: Chen, Xihao, Liu, Zonghang, Cheng, Jiang, Li, Jiwen, Guo, Donglin, Zhang, Liang, Niu, Xianghong, Wang, Ning, Wang, Guangzhao, Gao, Peng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10630162/
https://www.ncbi.nlm.nih.gov/pubmed/38025073
http://dx.doi.org/10.3389/fchem.2023.1301690
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author Chen, Xihao
Liu, Zonghang
Cheng, Jiang
Li, Jiwen
Guo, Donglin
Zhang, Liang
Niu, Xianghong
Wang, Ning
Wang, Guangzhao
Gao, Peng
author_facet Chen, Xihao
Liu, Zonghang
Cheng, Jiang
Li, Jiwen
Guo, Donglin
Zhang, Liang
Niu, Xianghong
Wang, Ning
Wang, Guangzhao
Gao, Peng
author_sort Chen, Xihao
collection PubMed
description Under the background of energy crisis, hydrogen owns the advantage of high combustion and shows considerable environment friendliness; however, to fully utilize this novel resource, the major hurdle lies in its delivery and storage. The development of the in-depth yet systematical methodology for two-dimensional (2D) storage media evaluation still remains to be challenging for computational scientists. In this study, we tried our proposed evaluation protocol on a 2D material, g-C(3)N(5), and its hydrogen storage performance was characterized; and with addition of Li atoms, the changes of its electronical and structural properties were detected. First-principles simulations were conducted to verify its thermodynamics stability; and, its hydrogen adsorption capacity was investigated qualitatively. We found that the charges of the added Li atoms were transferred to the adjacent nitrogen atoms from g-C(3)N(5), with the formation of chemical interactions. Thus, the isolated metallic sites tend to show considerable electropositivity, and can easily polarize the adsorbed hydrogen molecules, and the electrostatic interactions can be enhanced correspondingly. The maximum storage capacity of each primitive cell can be as high as 20 hydrogen molecules with a gravimetric capacity of 8.65 wt%, which surpasses the 5.5 wt% target set by the U.S. Department of Energy. The average adsorption energy is ranged from −0.22 to −0.13 eV. We conclude that the complex 2D material, Li-decorated g-C(3)N(5) (Li@C(3)N(5)), can serve as a promising media for hydrogen storage. This methodology provided in this study is fundamental yet instructive for future 2D hydrogen storage materials development.
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spelling pubmed-106301622023-01-01 First-principles study of Li-doped planar g-C(3)N(5) as reversible H(2) storage material Chen, Xihao Liu, Zonghang Cheng, Jiang Li, Jiwen Guo, Donglin Zhang, Liang Niu, Xianghong Wang, Ning Wang, Guangzhao Gao, Peng Front Chem Chemistry Under the background of energy crisis, hydrogen owns the advantage of high combustion and shows considerable environment friendliness; however, to fully utilize this novel resource, the major hurdle lies in its delivery and storage. The development of the in-depth yet systematical methodology for two-dimensional (2D) storage media evaluation still remains to be challenging for computational scientists. In this study, we tried our proposed evaluation protocol on a 2D material, g-C(3)N(5), and its hydrogen storage performance was characterized; and with addition of Li atoms, the changes of its electronical and structural properties were detected. First-principles simulations were conducted to verify its thermodynamics stability; and, its hydrogen adsorption capacity was investigated qualitatively. We found that the charges of the added Li atoms were transferred to the adjacent nitrogen atoms from g-C(3)N(5), with the formation of chemical interactions. Thus, the isolated metallic sites tend to show considerable electropositivity, and can easily polarize the adsorbed hydrogen molecules, and the electrostatic interactions can be enhanced correspondingly. The maximum storage capacity of each primitive cell can be as high as 20 hydrogen molecules with a gravimetric capacity of 8.65 wt%, which surpasses the 5.5 wt% target set by the U.S. Department of Energy. The average adsorption energy is ranged from −0.22 to −0.13 eV. We conclude that the complex 2D material, Li-decorated g-C(3)N(5) (Li@C(3)N(5)), can serve as a promising media for hydrogen storage. This methodology provided in this study is fundamental yet instructive for future 2D hydrogen storage materials development. Frontiers Media S.A. 2023-10-25 /pmc/articles/PMC10630162/ /pubmed/38025073 http://dx.doi.org/10.3389/fchem.2023.1301690 Text en Copyright © 2023 Chen, Liu, Cheng, Li, Guo, Zhang, Niu, Wang, Wang and Gao. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Chen, Xihao
Liu, Zonghang
Cheng, Jiang
Li, Jiwen
Guo, Donglin
Zhang, Liang
Niu, Xianghong
Wang, Ning
Wang, Guangzhao
Gao, Peng
First-principles study of Li-doped planar g-C(3)N(5) as reversible H(2) storage material
title First-principles study of Li-doped planar g-C(3)N(5) as reversible H(2) storage material
title_full First-principles study of Li-doped planar g-C(3)N(5) as reversible H(2) storage material
title_fullStr First-principles study of Li-doped planar g-C(3)N(5) as reversible H(2) storage material
title_full_unstemmed First-principles study of Li-doped planar g-C(3)N(5) as reversible H(2) storage material
title_short First-principles study of Li-doped planar g-C(3)N(5) as reversible H(2) storage material
title_sort first-principles study of li-doped planar g-c(3)n(5) as reversible h(2) storage material
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10630162/
https://www.ncbi.nlm.nih.gov/pubmed/38025073
http://dx.doi.org/10.3389/fchem.2023.1301690
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