Computational insights into the application of V2NS2 monolayer as anode material for Li/Na/K alkali metal-ion batteries

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy Pub Date : 2025-02-14 DOI:10.1016/j.ijhydene.2025.02.159

Pan Long , Jiayi Dong , Mengxin Wang , Zhiyong Wang

{"title":"Computational insights into the application of V2NS2 monolayer as anode material for Li/Na/K alkali metal-ion batteries","authors":"Pan Long , Jiayi Dong , Mengxin Wang , Zhiyong Wang","doi":"10.1016/j.ijhydene.2025.02.159","DOIUrl":null,"url":null,"abstract":"<div><div>The electrochemical performance of Li/Na/K alkali metal ions on the monolayer V2NS2 battery electrode are investigated based on first-principles calculations. The V2NS2 monolayer shows excellent electrical conductivity, and the good adsorption effect on alkali metal ions (−1.48 eV to −2 eV) indicates a stable interaction between the alkali metal ions and the substrate. The extremely low diffusion barriers for Li/Na/K on V2NS2 (0.198 eV, 0.073 eV, 0.045 eV) suggest that it appears rapid ionic diffusion capabilities and electrode reversibility on the V2NS2 monolayer. Furthermore, the average OCV for alkali metal ions on the V2NS2 monolayer is predicted to range from 0.38 V to 0.86 V, ensuring the safety of the electrode. The theoretical capacities of 1191.2 mAh/g, 495.8 mAh/g, 198.5 mAh/g is obtained for Li/Na/K adsorption on the V2NS2 monolayer, respectively. The hydrophilicity of V2NS2 is conducive to the combination with aqueous binders during the preparation process. Slight O-doped of V2NS2 can also enable the substrate material to maintain good electrical conductivity and diffusion properties. In summary, the intriguing electrochemical properties of V2NS2 as an anode material for Li/Na/K alkali metal-ion batteries are expected to provide a theoretical impetus for the advancement of secondary battery technology.</div></div>","PeriodicalId":337,"journal":{"name":"International Journal of Hydrogen Energy","volume":"109 ","pages":"Pages 851-858"},"PeriodicalIF":8.1000,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Hydrogen Energy","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0360319925007244","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

The electrochemical performance of Li/Na/K alkali metal ions on the monolayer V₂NS₂ battery electrode are investigated based on first-principles calculations. The V₂NS₂ monolayer shows excellent electrical conductivity, and the good adsorption effect on alkali metal ions (−1.48 eV to −2 eV) indicates a stable interaction between the alkali metal ions and the substrate. The extremely low diffusion barriers for Li/Na/K on V₂NS₂ (0.198 eV, 0.073 eV, 0.045 eV) suggest that it appears rapid ionic diffusion capabilities and electrode reversibility on the V₂NS₂ monolayer. Furthermore, the average OCV for alkali metal ions on the V₂NS₂ monolayer is predicted to range from 0.38 V to 0.86 V, ensuring the safety of the electrode. The theoretical capacities of 1191.2 mAh/g, 495.8 mAh/g, 198.5 mAh/g is obtained for Li/Na/K adsorption on the V₂NS₂ monolayer, respectively. The hydrophilicity of V₂NS₂ is conducive to the combination with aqueous binders during the preparation process. Slight O-doped of V₂NS₂ can also enable the substrate material to maintain good electrical conductivity and diffusion properties. In summary, the intriguing electrochemical properties of V₂NS₂ as an anode material for Li/Na/K alkali metal-ion batteries are expected to provide a theoretical impetus for the advancement of secondary battery technology.

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

International Journal of Hydrogen Energy 工程技术-环境科学

CiteScore

13.50

自引率

25.00%

发文量

3502

审稿时长

60 days

期刊介绍： The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc. The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.