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Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media

Density functional theory (DFT) calculations were employed to solve the electronic structure of aluminum (Al)-doped g-CN and further to evaluate its performance in hydrogen storage. Within our configurations, each 2 × 2 supercell of this two-dimensional material can accommodate four Al atoms, and th...

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Autores principales: Gao, Peng, Chen, Xihao, Li, Jiwen, Wang, Yue, Liao, Ya, Liao, Shichang, Zhu, Guangyu, Tan, Yuebin, Zhai, Fuqiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370157/
https://www.ncbi.nlm.nih.gov/pubmed/35957009
http://dx.doi.org/10.3390/nano12152580
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author Gao, Peng
Chen, Xihao
Li, Jiwen
Wang, Yue
Liao, Ya
Liao, Shichang
Zhu, Guangyu
Tan, Yuebin
Zhai, Fuqiang
author_facet Gao, Peng
Chen, Xihao
Li, Jiwen
Wang, Yue
Liao, Ya
Liao, Shichang
Zhu, Guangyu
Tan, Yuebin
Zhai, Fuqiang
author_sort Gao, Peng
collection PubMed
description Density functional theory (DFT) calculations were employed to solve the electronic structure of aluminum (Al)-doped g-CN and further to evaluate its performance in hydrogen storage. Within our configurations, each 2 × 2 supercell of this two-dimensional material can accommodate four Al atoms, and there exist chemical bonding and partial charge transfer between pyridinic nitrogen (N) and Al atoms. The doped Al atom loses electrons and tends to be electronically positive; moreover, a local electronic field can be formed around itself, inducing the adsorbed H(2) molecules to be polarized. The polarized H(2) molecules were found to be adsorbed by both the N and Al atoms, giving rise to the electrostatic attractions between the H(2) molecules and the Al-doped g-CN surface. We found that each 2 × 2 supercell can adsorb at most, 24 H(2) molecules, and the corresponding adsorption energies ranged from −0.11 to −0.31 eV. The highest hydrogen-storage capacity of the Al-doped g-CN can reach up to 6.15 wt%, surpassing the goal of 5.50 wt% proposed by the U.S. Department of Energy. Additionally, effective adsorption sites can be easily differentiated by the electronic potential distribution map of the optimized configurations. Such a composite material has been proven to possess a high potential for hydrogen storage, and we have good reasons to expect that in the future, more advanced materials can be developed based on this unit.
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spelling pubmed-93701572022-08-12 Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media Gao, Peng Chen, Xihao Li, Jiwen Wang, Yue Liao, Ya Liao, Shichang Zhu, Guangyu Tan, Yuebin Zhai, Fuqiang Nanomaterials (Basel) Article Density functional theory (DFT) calculations were employed to solve the electronic structure of aluminum (Al)-doped g-CN and further to evaluate its performance in hydrogen storage. Within our configurations, each 2 × 2 supercell of this two-dimensional material can accommodate four Al atoms, and there exist chemical bonding and partial charge transfer between pyridinic nitrogen (N) and Al atoms. The doped Al atom loses electrons and tends to be electronically positive; moreover, a local electronic field can be formed around itself, inducing the adsorbed H(2) molecules to be polarized. The polarized H(2) molecules were found to be adsorbed by both the N and Al atoms, giving rise to the electrostatic attractions between the H(2) molecules and the Al-doped g-CN surface. We found that each 2 × 2 supercell can adsorb at most, 24 H(2) molecules, and the corresponding adsorption energies ranged from −0.11 to −0.31 eV. The highest hydrogen-storage capacity of the Al-doped g-CN can reach up to 6.15 wt%, surpassing the goal of 5.50 wt% proposed by the U.S. Department of Energy. Additionally, effective adsorption sites can be easily differentiated by the electronic potential distribution map of the optimized configurations. Such a composite material has been proven to possess a high potential for hydrogen storage, and we have good reasons to expect that in the future, more advanced materials can be developed based on this unit. MDPI 2022-07-27 /pmc/articles/PMC9370157/ /pubmed/35957009 http://dx.doi.org/10.3390/nano12152580 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
Gao, Peng
Chen, Xihao
Li, Jiwen
Wang, Yue
Liao, Ya
Liao, Shichang
Zhu, Guangyu
Tan, Yuebin
Zhai, Fuqiang
Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media
title Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media
title_full Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media
title_fullStr Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media
title_full_unstemmed Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media
title_short Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media
title_sort computational evaluation of al-decorated g-cn nanostructures as high-performance hydrogen-storage media
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370157/
https://www.ncbi.nlm.nih.gov/pubmed/35957009
http://dx.doi.org/10.3390/nano12152580
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