Cargando…
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...
Autores principales: | , , , , |
---|---|
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 |
_version_ | 1784700680712224768 |
---|---|
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. |
format | Online Article Text |
id | pubmed-9070621 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT xionglixin firstprinciplesstudyofgmg3n2asananodematerialfornakmgcaandalionstorage AT wanghewen firstprinciplesstudyofgmg3n2asananodematerialfornakmgcaandalionstorage AT xiongwan firstprinciplesstudyofgmg3n2asananodematerialfornakmgcaandalionstorage AT yushicheng firstprinciplesstudyofgmg3n2asananodematerialfornakmgcaandalionstorage AT ouyangchuying firstprinciplesstudyofgmg3n2asananodematerialfornakmgcaandalionstorage |