First-principles calculation of ZrS2 as anode material of aluminium ion battery.
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| Title: | First-principles calculation of ZrS |
|---|---|
| Authors: | Ji, Haiyang1 (AUTHOR) jihaiyang11@sina.com, Lv, Lin1 (AUTHOR) |
| Source: | Molecular Physics. Jul2025, Vol. 123 Issue 13, p1-8. 8p. |
| Subjects: | Aluminum batteries, Anodes, Electric conductivity, Diffusion barriers, Ionic conductivity, Ab-initio calculations |
| Abstract: | Developing low-cost, high-stability, and high-performance new ion battery anode materials is beneficial for the rapid development of ion batteries in fields such as rail transit, electronic products, and aerospace. In this work, the first-principles calculation method was used to study the feasibility of ZrS2 monolayer as an anode material for Al ion batteries. The Al ions adsorbed in the strain system tend to bind to the ZrS2 monolayer. In the adsorption system, the adsorption of Al increases the conductivity of the system. The theoretical specific capacity of Al under full load is 690.303 mAh/g. The average open circuit voltage (OCV) is calculated to be 0.635 V. The diffusion barrier of Al ions is 0.071 eV. ZrS2 monolayer is an attractive anode material for ion batteries. [ABSTRACT FROM AUTHOR] |
| Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 187380718 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: First-principles calculation of ZrS<subscript>2</subscript> as anode material of aluminium ion battery. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Ji%2C+Haiyang%22">Ji, Haiyang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> jihaiyang11@sina.com</i><br /><searchLink fieldCode="AR" term="%22Lv%2C+Lin%22">Lv, Lin</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. Jul2025, Vol. 123 Issue 13, p1-8. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Aluminum+batteries%22">Aluminum batteries</searchLink><br /><searchLink fieldCode="DE" term="%22Anodes%22">Anodes</searchLink><br /><searchLink fieldCode="DE" term="%22Electric+conductivity%22">Electric conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Diffusion+barriers%22">Diffusion barriers</searchLink><br /><searchLink fieldCode="DE" term="%22Ionic+conductivity%22">Ionic conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Developing low-cost, high-stability, and high-performance new ion battery anode materials is beneficial for the rapid development of ion batteries in fields such as rail transit, electronic products, and aerospace. In this work, the first-principles calculation method was used to study the feasibility of ZrS2 monolayer as an anode material for Al ion batteries. The Al ions adsorbed in the strain system tend to bind to the ZrS2 monolayer. In the adsorption system, the adsorption of Al increases the conductivity of the system. The theoretical specific capacity of Al under full load is 690.303 mAh/g. The average open circuit voltage (OCV) is calculated to be 0.635 V. The diffusion barrier of Al ions is 0.071 eV. ZrS2 monolayer is an attractive anode material for ion batteries. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1080/00268976.2024.2422042 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 1 Subjects: – SubjectFull: Aluminum batteries Type: general – SubjectFull: Anodes Type: general – SubjectFull: Electric conductivity Type: general – SubjectFull: Diffusion barriers Type: general – SubjectFull: Ionic conductivity Type: general – SubjectFull: Ab-initio calculations Type: general Titles: – TitleFull: First-principles calculation of ZrS2 as anode material of aluminium ion battery. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Ji, Haiyang – PersonEntity: Name: NameFull: Lv, Lin IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 07 Text: Jul2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 00268976 Numbering: – Type: volume Value: 123 – Type: issue Value: 13 Titles: – TitleFull: Molecular Physics Type: main |
| ResultId | 1 |
