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First principles study of g-Mg(3)N(2) as an anode material for Na-, K-, Mg-, Ca- and Al-ion storage

Searching for electrode materials for non-lithium metal ion batteries (NLMIBs) is key to the success of NLMIBs. In this work, we investigated the scientific feasibility of using g-Mg(3)N(2), which is a novel 2D graphene-like material, as an anode for non-lithium metal-ions (Na, K, Mg, Ca and Al) bat...

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Autores principales: Xiong, Lixin, Wang, Hewen, Xiong, Wan, Yu, Shicheng, Ouyang, Chuying
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9070621/
https://www.ncbi.nlm.nih.gov/pubmed/35529228
http://dx.doi.org/10.1039/c9ra06189d
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author Xiong, Lixin
Wang, Hewen
Xiong, Wan
Yu, Shicheng
Ouyang, Chuying
author_facet Xiong, Lixin
Wang, Hewen
Xiong, Wan
Yu, Shicheng
Ouyang, Chuying
author_sort Xiong, Lixin
collection PubMed
description Searching for electrode materials for non-lithium metal ion batteries (NLMIBs) is key to the success of NLMIBs. In this work, we investigated the scientific feasibility of using g-Mg(3)N(2), which is a novel 2D graphene-like material, as an anode for non-lithium metal-ions (Na, K, Mg, Ca and Al) batteries based on density functional theory calculations. The sequential adsorption energy, Bader charge, intercalation voltage, energy-storage capacity, electronic conductivity and metal-ion diffusion energy barrier are calculated. Results show that the metal-ion intercalation potentials and diffusion energy barriers are suitable for battery application. The maximum specific capacities for Na-, K-, Mg-, Ca- and Al-ion on g-Mg(3)N(2) are predicted to be 797, 797, 531, 1594 and 797 mA h g(−1), respectively. The excellent structural stability of g-Mg(3)N(2) is good for the cycling performance. Moreover, the electronic structure of the g-Mg(3)N(2) changes from semiconductor to metal upon metal-ion adsorption, as well as relatively low metal-ion diffusion energy barriers (except for Al-ion diffusion), are beneficial to the charge/discharge rate of the g-Mg(3)N(2) anode.
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spelling pubmed-90706212022-05-05 First principles study of g-Mg(3)N(2) as an anode material for Na-, K-, Mg-, Ca- and Al-ion storage Xiong, Lixin Wang, Hewen Xiong, Wan Yu, Shicheng Ouyang, Chuying RSC Adv Chemistry Searching for electrode materials for non-lithium metal ion batteries (NLMIBs) is key to the success of NLMIBs. In this work, we investigated the scientific feasibility of using g-Mg(3)N(2), which is a novel 2D graphene-like material, as an anode for non-lithium metal-ions (Na, K, Mg, Ca and Al) batteries based on density functional theory calculations. The sequential adsorption energy, Bader charge, intercalation voltage, energy-storage capacity, electronic conductivity and metal-ion diffusion energy barrier are calculated. Results show that the metal-ion intercalation potentials and diffusion energy barriers are suitable for battery application. The maximum specific capacities for Na-, K-, Mg-, Ca- and Al-ion on g-Mg(3)N(2) are predicted to be 797, 797, 531, 1594 and 797 mA h g(−1), respectively. The excellent structural stability of g-Mg(3)N(2) is good for the cycling performance. Moreover, the electronic structure of the g-Mg(3)N(2) changes from semiconductor to metal upon metal-ion adsorption, as well as relatively low metal-ion diffusion energy barriers (except for Al-ion diffusion), are beneficial to the charge/discharge rate of the g-Mg(3)N(2) anode. The Royal Society of Chemistry 2019-08-30 /pmc/articles/PMC9070621/ /pubmed/35529228 http://dx.doi.org/10.1039/c9ra06189d Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Xiong, Lixin
Wang, Hewen
Xiong, Wan
Yu, Shicheng
Ouyang, Chuying
First principles study of g-Mg(3)N(2) as an anode material for Na-, K-, Mg-, Ca- and Al-ion storage
title First principles study of g-Mg(3)N(2) as an anode material for Na-, K-, Mg-, Ca- and Al-ion storage
title_full First principles study of g-Mg(3)N(2) as an anode material for Na-, K-, Mg-, Ca- and Al-ion storage
title_fullStr First principles study of g-Mg(3)N(2) as an anode material for Na-, K-, Mg-, Ca- and Al-ion storage
title_full_unstemmed First principles study of g-Mg(3)N(2) as an anode material for Na-, K-, Mg-, Ca- and Al-ion storage
title_short First principles study of g-Mg(3)N(2) as an anode material for Na-, K-, Mg-, Ca- and Al-ion storage
title_sort first principles study of g-mg(3)n(2) as an anode material for na-, k-, mg-, ca- and al-ion storage
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9070621/
https://www.ncbi.nlm.nih.gov/pubmed/35529228
http://dx.doi.org/10.1039/c9ra06189d
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