{"title":"Theoretical Calculation of ZrSe2 as an Anode Material for Zinc-Ion Batteries: DFT Study","authors":"Jianlong Li, Xiang Li","doi":"10.1002/qua.70078","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>The ongoing advancement of electronic devices has catalyzed research into rechargeable battery technologies. Zinc-ion batteries (ZIBs) present a promising alternative to lithium-ion batteries owing to their cost-effectiveness, high energy capacity, and enhanced safety features. This study employs first-principle calculations to assess the viability of utilizing monolayer ZrSe<sub>2</sub> as an electrode material for ZIBs. The findings reveal that ZrSe<sub>2</sub> demonstrates considerable stability, with a diffusion barrier of 0.061 eV when employed as an anode material for ZIBs. Furthermore, the theoretical capacity of monolayer ZrSe<sub>2</sub> is projected to reach 430.10 mAh/g. These theoretical insights indicate that monolayer ZrSe<sub>2</sub> has the potential to serve as an efficient anode material for ZIBs.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 13","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2025-07-03","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.70078","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
The ongoing advancement of electronic devices has catalyzed research into rechargeable battery technologies. Zinc-ion batteries (ZIBs) present a promising alternative to lithium-ion batteries owing to their cost-effectiveness, high energy capacity, and enhanced safety features. This study employs first-principle calculations to assess the viability of utilizing monolayer ZrSe2 as an electrode material for ZIBs. The findings reveal that ZrSe2 demonstrates considerable stability, with a diffusion barrier of 0.061 eV when employed as an anode material for ZIBs. Furthermore, the theoretical capacity of monolayer ZrSe2 is projected to reach 430.10 mAh/g. These theoretical insights indicate that monolayer ZrSe2 has the potential to serve as an efficient anode material for ZIBs.
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.
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