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Hydrogen Storage Performance of γ-Graphdiyne Doped Li Based on First Principles for Micro/Nano

The rapid development of micro/nano systems promotes the progress of micro energy storage devices. As one of the most significant representatives of micro energy storage devices, micro hydrogen fuel cells were initially studied by many laboratories and companies. However, hydrogen storage problems h...

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Autores principales: Tian, Wenchao, Li, Zhao, Cheng, Chunmin, Li, Wenhua, Chen, Zhiqiang, Xin, Fei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9031389/
https://www.ncbi.nlm.nih.gov/pubmed/35457849
http://dx.doi.org/10.3390/mi13040547
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author Tian, Wenchao
Li, Zhao
Cheng, Chunmin
Li, Wenhua
Chen, Zhiqiang
Xin, Fei
author_facet Tian, Wenchao
Li, Zhao
Cheng, Chunmin
Li, Wenhua
Chen, Zhiqiang
Xin, Fei
author_sort Tian, Wenchao
collection PubMed
description The rapid development of micro/nano systems promotes the progress of micro energy storage devices. As one of the most significant representatives of micro energy storage devices, micro hydrogen fuel cells were initially studied by many laboratories and companies. However, hydrogen storage problems have restricted its further commercialization. The γ-graphdiyne (γ-GDY) has broad application prospects in the fields of energy storage and gas adsorption due to its unique structure with rigid nano-network and numerous uniform pores. However, the existence of various defects in γ-GDY caused varying degrees of influence on gas adsorption performance. In this study, Lithium (Li) was added into the intrinsic γ-GDY and vacancy defect γ-GDY (γ-VGDY) to obtain the Li-GDY and Li-VGDY, respectively. The first-principles calculation method was applied and the hydrogen storage performances of them were analysed. The results indicated that the best adsorption point of intrinsic γ-GDY is H2 point, which located at the centre of a large triangular hole of an acetylene chain. With large capacity hydrogen storage, doping Li atom could improve the hydrogen adsorption property of intrinsic γ-GDY; meanwhile, vacancy defect inspires the hydrogen storage performance further of Li-VGDY. The mass hydrogen storage density for Li(2)H(56)-GDY and Li(2)H(56)-VGDY model were 13.02% and 14.66%, respectively. Moreover, the Li(2)H(56)-GDY and Li(2)H(56)-VGDY model had same volumetric storage density, with values that could achieve 5.22 × 10(4) kg/m(3).
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spelling pubmed-90313892022-04-23 Hydrogen Storage Performance of γ-Graphdiyne Doped Li Based on First Principles for Micro/Nano Tian, Wenchao Li, Zhao Cheng, Chunmin Li, Wenhua Chen, Zhiqiang Xin, Fei Micromachines (Basel) Article The rapid development of micro/nano systems promotes the progress of micro energy storage devices. As one of the most significant representatives of micro energy storage devices, micro hydrogen fuel cells were initially studied by many laboratories and companies. However, hydrogen storage problems have restricted its further commercialization. The γ-graphdiyne (γ-GDY) has broad application prospects in the fields of energy storage and gas adsorption due to its unique structure with rigid nano-network and numerous uniform pores. However, the existence of various defects in γ-GDY caused varying degrees of influence on gas adsorption performance. In this study, Lithium (Li) was added into the intrinsic γ-GDY and vacancy defect γ-GDY (γ-VGDY) to obtain the Li-GDY and Li-VGDY, respectively. The first-principles calculation method was applied and the hydrogen storage performances of them were analysed. The results indicated that the best adsorption point of intrinsic γ-GDY is H2 point, which located at the centre of a large triangular hole of an acetylene chain. With large capacity hydrogen storage, doping Li atom could improve the hydrogen adsorption property of intrinsic γ-GDY; meanwhile, vacancy defect inspires the hydrogen storage performance further of Li-VGDY. The mass hydrogen storage density for Li(2)H(56)-GDY and Li(2)H(56)-VGDY model were 13.02% and 14.66%, respectively. Moreover, the Li(2)H(56)-GDY and Li(2)H(56)-VGDY model had same volumetric storage density, with values that could achieve 5.22 × 10(4) kg/m(3). MDPI 2022-03-30 /pmc/articles/PMC9031389/ /pubmed/35457849 http://dx.doi.org/10.3390/mi13040547 Text en © 2022 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 Article
Tian, Wenchao
Li, Zhao
Cheng, Chunmin
Li, Wenhua
Chen, Zhiqiang
Xin, Fei
Hydrogen Storage Performance of γ-Graphdiyne Doped Li Based on First Principles for Micro/Nano
title Hydrogen Storage Performance of γ-Graphdiyne Doped Li Based on First Principles for Micro/Nano
title_full Hydrogen Storage Performance of γ-Graphdiyne Doped Li Based on First Principles for Micro/Nano
title_fullStr Hydrogen Storage Performance of γ-Graphdiyne Doped Li Based on First Principles for Micro/Nano
title_full_unstemmed Hydrogen Storage Performance of γ-Graphdiyne Doped Li Based on First Principles for Micro/Nano
title_short Hydrogen Storage Performance of γ-Graphdiyne Doped Li Based on First Principles for Micro/Nano
title_sort hydrogen storage performance of γ-graphdiyne doped li based on first principles for micro/nano
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9031389/
https://www.ncbi.nlm.nih.gov/pubmed/35457849
http://dx.doi.org/10.3390/mi13040547
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