Tuya Dey , Somnath Chowdhury , Sung Gu Kang , Prasenjit Sen , Bikash Chandra Gupta , Jagadish Chandra Mahato
{"title":"Two-dimensional ScTe2 monolayer: An efficient anode material for sodium-ion battery and cathode material for lithium-ion and potassium-ion battery","authors":"Tuya Dey , Somnath Chowdhury , Sung Gu Kang , Prasenjit Sen , Bikash Chandra Gupta , Jagadish Chandra Mahato","doi":"10.1016/j.commatsci.2025.113824","DOIUrl":null,"url":null,"abstract":"<div><div>Improved electrode materials result in high power, quick charge/discharge, and efficient conduction of electricity in metal-ion batteries. In this regard, our density functional theory (DFT)-based investigation reveals that ScTe<sub>2</sub> monolayer exhibits essential features to function as an electrode material for metal-ion batteries (MIBs). The calculated minimum diffusion energy barriers for Li, Na and K are 0.32, 0.18, and 0.19 eV respectively which support an excellent charge/discharge rate for electrode materials. This system possesses a storage capacity of 357.27, 535.91, and 178.64 mAh/g with open-circuit voltage (OCV) amounting to 1.04, 0.88, and 1.96 V for Li, Na and K respectively. These findings provide valuable insights for designing high-performance electrodes, advancing next-generation metal-ion batteries having improved efficiency and energy density.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113824"},"PeriodicalIF":3.1000,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025625001673","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Improved electrode materials result in high power, quick charge/discharge, and efficient conduction of electricity in metal-ion batteries. In this regard, our density functional theory (DFT)-based investigation reveals that ScTe2 monolayer exhibits essential features to function as an electrode material for metal-ion batteries (MIBs). The calculated minimum diffusion energy barriers for Li, Na and K are 0.32, 0.18, and 0.19 eV respectively which support an excellent charge/discharge rate for electrode materials. This system possesses a storage capacity of 357.27, 535.91, and 178.64 mAh/g with open-circuit voltage (OCV) amounting to 1.04, 0.88, and 1.96 V for Li, Na and K respectively. These findings provide valuable insights for designing high-performance electrodes, advancing next-generation metal-ion batteries having improved efficiency and energy density.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.