First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries
The high energy density, low cost, and environmental sustainability of lithium-sulfur (Li–S) batteries render them highly promising as next-generation energy storage devices. Nevertheless, the commercial advancement of Li–S batteries faces obstacles, including the limited conductivity of sulfur, the...
Saved in:
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-06-01
|
| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022424003293 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849694450146607104 |
|---|---|
| author | Liyuan Jiang Bingqian Wang Yulin Zhou Yan Jiang Zongyao Zhang Zhengdao Li Xinxin Zhao Jianbao Wu |
| author_facet | Liyuan Jiang Bingqian Wang Yulin Zhou Yan Jiang Zongyao Zhang Zhengdao Li Xinxin Zhao Jianbao Wu |
| author_sort | Liyuan Jiang |
| collection | DOAJ |
| description | The high energy density, low cost, and environmental sustainability of lithium-sulfur (Li–S) batteries render them highly promising as next-generation energy storage devices. Nevertheless, the commercial advancement of Li–S batteries faces obstacles, including the limited conductivity of sulfur, the shuttle effect of lithium polysulfides (LiPSs), and the suboptimal efficiency of the discharging/charging process. Based on the theoretical calculation of density functional, the potential application of an FeN2 single-layer as a catalyst in Li–S batteries to overcome the abovementioned problems is studied. The results show that the FeN2 single-layer molecules have a metal electron structure and soluble LiPSs can effectively coordinate and bond with FeN2. Improving the overall conductivity and anchoring effect of sulfur can effectively inhibit the shuttle effect caused by LiPSs. It is worth noting that the FeN2 single-molecule membrane has dual functions, and it has electrocatalytic activity on both the sulfur reduction reaction and the Li2S decomposition reaction, thus improving the conversion efficiency of the discharging and charging processes. These findings may provide a reference for the development of high-performance Li–S batteries. |
| format | Article |
| id | doaj-art-0fcaf8eec2454dc4b68be60b476368ff |
| institution | DOAJ |
| issn | 2667-0224 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj-art-0fcaf8eec2454dc4b68be60b476368ff2025-08-20T03:20:03ZengElsevierChemical Physics Impact2667-02242025-06-011010078510.1016/j.chphi.2024.100785First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteriesLiyuan Jiang0Bingqian Wang1Yulin Zhou2Yan Jiang3Zongyao Zhang4Zhengdao Li5Xinxin Zhao6Jianbao Wu7School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, 333 Longteng Road, Shanghai, 201620, PR ChinaSchool of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, 333 Longteng Road, Shanghai, 201620, PR ChinaSchool of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, 333 Longteng Road, Shanghai, 201620, PR ChinaSchool of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, 333 Longteng Road, Shanghai, 201620, PR ChinaSchool of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, 333 Longteng Road, Shanghai, 201620, PR ChinaSchool of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, 333 Longteng Road, Shanghai, 201620, PR ChinaSchool of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, 333 Longteng Road, Shanghai, 201620, PR ChinaCorresponding author.; School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, 333 Longteng Road, Shanghai, 201620, PR ChinaThe high energy density, low cost, and environmental sustainability of lithium-sulfur (Li–S) batteries render them highly promising as next-generation energy storage devices. Nevertheless, the commercial advancement of Li–S batteries faces obstacles, including the limited conductivity of sulfur, the shuttle effect of lithium polysulfides (LiPSs), and the suboptimal efficiency of the discharging/charging process. Based on the theoretical calculation of density functional, the potential application of an FeN2 single-layer as a catalyst in Li–S batteries to overcome the abovementioned problems is studied. The results show that the FeN2 single-layer molecules have a metal electron structure and soluble LiPSs can effectively coordinate and bond with FeN2. Improving the overall conductivity and anchoring effect of sulfur can effectively inhibit the shuttle effect caused by LiPSs. It is worth noting that the FeN2 single-molecule membrane has dual functions, and it has electrocatalytic activity on both the sulfur reduction reaction and the Li2S decomposition reaction, thus improving the conversion efficiency of the discharging and charging processes. These findings may provide a reference for the development of high-performance Li–S batteries.http://www.sciencedirect.com/science/article/pii/S2667022424003293ElectrocatalystShuttle effectFeN2 single layerLi–S batteriesFirst principles |
| spellingShingle | Liyuan Jiang Bingqian Wang Yulin Zhou Yan Jiang Zongyao Zhang Zhengdao Li Xinxin Zhao Jianbao Wu First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries Chemical Physics Impact Electrocatalyst Shuttle effect FeN2 single layer Li–S batteries First principles |
| title | First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries |
| title_full | First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries |
| title_fullStr | First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries |
| title_full_unstemmed | First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries |
| title_short | First-principles investigations to evaluate FeN2 as an electrocatalyst to improve the performance of Li–S batteries |
| title_sort | first principles investigations to evaluate fen2 as an electrocatalyst to improve the performance of li s batteries |
| topic | Electrocatalyst Shuttle effect FeN2 single layer Li–S batteries First principles |
| url | http://www.sciencedirect.com/science/article/pii/S2667022424003293 |
| work_keys_str_mv | AT liyuanjiang firstprinciplesinvestigationstoevaluatefen2asanelectrocatalysttoimprovetheperformanceoflisbatteries AT bingqianwang firstprinciplesinvestigationstoevaluatefen2asanelectrocatalysttoimprovetheperformanceoflisbatteries AT yulinzhou firstprinciplesinvestigationstoevaluatefen2asanelectrocatalysttoimprovetheperformanceoflisbatteries AT yanjiang firstprinciplesinvestigationstoevaluatefen2asanelectrocatalysttoimprovetheperformanceoflisbatteries AT zongyaozhang firstprinciplesinvestigationstoevaluatefen2asanelectrocatalysttoimprovetheperformanceoflisbatteries AT zhengdaoli firstprinciplesinvestigationstoevaluatefen2asanelectrocatalysttoimprovetheperformanceoflisbatteries AT xinxinzhao firstprinciplesinvestigationstoevaluatefen2asanelectrocatalysttoimprovetheperformanceoflisbatteries AT jianbaowu firstprinciplesinvestigationstoevaluatefen2asanelectrocatalysttoimprovetheperformanceoflisbatteries |