Cargando…
First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries
Because of the abundance of magnesium and sulfur and their low cost, the development of magnesium sulfur batteries is very promising. In particular, the battery performance of nanoscale (MgS)(n) clusters is much better than that of bulk sized MgS. However, the structures, stability, and properties o...
Autores principales: | , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2023
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10335111/ https://www.ncbi.nlm.nih.gov/pubmed/37441038 http://dx.doi.org/10.1039/d3ra03165a |
_version_ | 1785070961850056704 |
---|---|
author | Jiang, Xiaoli Wu, Jianbao Zhang, Panyu Jiang, Liyuan Lu, Shuhan Zhao, Xinxin Yin, ZhiXiang |
author_facet | Jiang, Xiaoli Wu, Jianbao Zhang, Panyu Jiang, Liyuan Lu, Shuhan Zhao, Xinxin Yin, ZhiXiang |
author_sort | Jiang, Xiaoli |
collection | PubMed |
description | Because of the abundance of magnesium and sulfur and their low cost, the development of magnesium sulfur batteries is very promising. In particular, the battery performance of nanoscale (MgS)(n) clusters is much better than that of bulk sized MgS. However, the structures, stability, and properties of Mg(x)S(y) and (MgS)(n) clusters, which are very important to improve the performance of Mg–S batteries, are still unexplored. Herein, the most stable structures of Mg(x)S(y) (x = 1–8, y = 1–8) and (MgS)(n) (n = 1–10) are reliably determined using the structure search method and density functional theory to calculate. According to calculation results, MgS(3) and Mg(6)S(8) may not exist in the actual charging and discharging products of magnesium sulfide batteries. The (MgS)(n) (n ≥ 5) clusters exhibit intriguing cage-like structures, which are favorable for eliminating dangling bonds and enhancing structural stability. Compared to the MgS monomer, each sulfur atom in the clusters is coordinated with more magnesium atoms, thus lengthening the Mg–S bond length and decreasing the Mg–S bond activation energy. Notably, with the increase of dielectric constant of electrolyte solvent, compared to the DME (ε = 7.2), THF (ε = 7.6) and C(2)H(4)Cl(2) (ε = 10.0), Mg(x)S(y) and (MgS)(n) clusters are most stable in the environment of C(3)H(6)O (ε = 20.7). It can delay the transformation of magnesium polysulfide to the final product MgS, which is conducive to improving the performance of Mg–S batteries. The predicted characteristic peaks of infrared and Raman spectra provide useful information for in situ experimental investigation. Our work represents a significant step towards understanding (MgS)(n) clusters and improving the performance of Mg–S batteries. |
format | Online Article Text |
id | pubmed-10335111 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-103351112023-07-12 First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries Jiang, Xiaoli Wu, Jianbao Zhang, Panyu Jiang, Liyuan Lu, Shuhan Zhao, Xinxin Yin, ZhiXiang RSC Adv Chemistry Because of the abundance of magnesium and sulfur and their low cost, the development of magnesium sulfur batteries is very promising. In particular, the battery performance of nanoscale (MgS)(n) clusters is much better than that of bulk sized MgS. However, the structures, stability, and properties of Mg(x)S(y) and (MgS)(n) clusters, which are very important to improve the performance of Mg–S batteries, are still unexplored. Herein, the most stable structures of Mg(x)S(y) (x = 1–8, y = 1–8) and (MgS)(n) (n = 1–10) are reliably determined using the structure search method and density functional theory to calculate. According to calculation results, MgS(3) and Mg(6)S(8) may not exist in the actual charging and discharging products of magnesium sulfide batteries. The (MgS)(n) (n ≥ 5) clusters exhibit intriguing cage-like structures, which are favorable for eliminating dangling bonds and enhancing structural stability. Compared to the MgS monomer, each sulfur atom in the clusters is coordinated with more magnesium atoms, thus lengthening the Mg–S bond length and decreasing the Mg–S bond activation energy. Notably, with the increase of dielectric constant of electrolyte solvent, compared to the DME (ε = 7.2), THF (ε = 7.6) and C(2)H(4)Cl(2) (ε = 10.0), Mg(x)S(y) and (MgS)(n) clusters are most stable in the environment of C(3)H(6)O (ε = 20.7). It can delay the transformation of magnesium polysulfide to the final product MgS, which is conducive to improving the performance of Mg–S batteries. The predicted characteristic peaks of infrared and Raman spectra provide useful information for in situ experimental investigation. Our work represents a significant step towards understanding (MgS)(n) clusters and improving the performance of Mg–S batteries. The Royal Society of Chemistry 2023-07-11 /pmc/articles/PMC10335111/ /pubmed/37441038 http://dx.doi.org/10.1039/d3ra03165a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Jiang, Xiaoli Wu, Jianbao Zhang, Panyu Jiang, Liyuan Lu, Shuhan Zhao, Xinxin Yin, ZhiXiang First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries |
title | First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries |
title_full | First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries |
title_fullStr | First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries |
title_full_unstemmed | First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries |
title_short | First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries |
title_sort | first-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10335111/ https://www.ncbi.nlm.nih.gov/pubmed/37441038 http://dx.doi.org/10.1039/d3ra03165a |
work_keys_str_mv | AT jiangxiaoli firstprinciplesinvestigationonmultimagnesiumsulfideandmagnesiumsulfideclustersinmagnesiumsulfidebatteries AT wujianbao firstprinciplesinvestigationonmultimagnesiumsulfideandmagnesiumsulfideclustersinmagnesiumsulfidebatteries AT zhangpanyu firstprinciplesinvestigationonmultimagnesiumsulfideandmagnesiumsulfideclustersinmagnesiumsulfidebatteries AT jiangliyuan firstprinciplesinvestigationonmultimagnesiumsulfideandmagnesiumsulfideclustersinmagnesiumsulfidebatteries AT lushuhan firstprinciplesinvestigationonmultimagnesiumsulfideandmagnesiumsulfideclustersinmagnesiumsulfidebatteries AT zhaoxinxin firstprinciplesinvestigationonmultimagnesiumsulfideandmagnesiumsulfideclustersinmagnesiumsulfidebatteries AT yinzhixiang firstprinciplesinvestigationonmultimagnesiumsulfideandmagnesiumsulfideclustersinmagnesiumsulfidebatteries |