{"title":"Computational Study on SnS2 as Anode Material for Magnesium Ion Battery","authors":"Jianmeng Dang, Yanze Li","doi":"10.1002/qua.27478","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>The strain can regulate the electronic properties of transition metal sulfides and enhance their application in ion battery electrode materials. In this article, the potential of single-layer SnS<sub>2</sub> as anode material for magnesium ion batteries under shear strain and torsional strain was studied by first-principles calculation. The calculation of adsorption energy shows that the strain does not have a great influence on the structural stability. The band gap of SnS<sub>2</sub> calculated by HSE06 is 2.210 eV. When Mg is on the surface of SnS<sub>2</sub>, the band gap of SnS<sub>2</sub> drops to 0.113 eV, which shows quasi-metallic properties. Both strains can regulate the band gap value of SnS<sub>2</sub>. The diffusion energy barrier of SnS<sub>2</sub> after strain is significantly lower than that without strain. After torsion strain, the diffusion barrier of Mg ions on SnS<sub>2</sub> is 0.11 eV. The research results provide a theoretical basis for the design of magnesium ion batteries.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 19","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27478","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The strain can regulate the electronic properties of transition metal sulfides and enhance their application in ion battery electrode materials. In this article, the potential of single-layer SnS2 as anode material for magnesium ion batteries under shear strain and torsional strain was studied by first-principles calculation. The calculation of adsorption energy shows that the strain does not have a great influence on the structural stability. The band gap of SnS2 calculated by HSE06 is 2.210 eV. When Mg is on the surface of SnS2, the band gap of SnS2 drops to 0.113 eV, which shows quasi-metallic properties. Both strains can regulate the band gap value of SnS2. The diffusion energy barrier of SnS2 after strain is significantly lower than that without strain. After torsion strain, the diffusion barrier of Mg ions on SnS2 is 0.11 eV. The research results provide a theoretical basis for the design of magnesium ion batteries.
期刊介绍：
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
