{"title":"Designing 2D Janus Zr2CTX MXenes for anode materials in lithium-ion batteries","authors":"Yu-Ting Lin, Szu-Chia Chien","doi":"10.1016/j.jtice.2024.105830","DOIUrl":null,"url":null,"abstract":"<div><h3>Background:</h3><div>Recently, 2D MXenes have shown great potential for use as electrode materials in lithium-ion batteries because of their unique layered structures and superior mechanical properties.</div></div><div><h3>Methods:</h3><div>Density functional theory (DFT) was utilized to explore the potential applications of 2D Janus Zr-based MXenes with various surface atoms, including O, S, Se, and Te, as anode materials in lithium-ion batteries.</div></div><div><h3>Significant Findings:</h3><div>The results showed that <figure><img></figure> possesses excellent capacity and mechanical properties except for its non-metallic nature, limiting its application as the anode material. By selectively substituting O on one side of the <figure><img></figure> surface by Se and Te, resulting in <figure><img></figure> and <figure><img></figure> , respectively, the materials exhibit metallic characteristics. Both <figure><img></figure> and <figure><img></figure> were found to have high capacities (with values of 370.41 and 317.12 mA<!--> <!-->h<!--> <!-->g<sup>−1</sup>, respectively) and be capable of adsorbing multiple Li layers on both sides. In addition, lower diffusion barriers were found on Se and Te sides compared with the O side. This study demonstrated that the creation of Janus structures enhances the electronic properties of Zr-based MXenes while maintaining their superior mechanical properties, rendering the materials more suitable for use as electrodes in lithium-ion batteries.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"167 ","pages":"Article 105830"},"PeriodicalIF":5.5000,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Taiwan Institute of Chemical Engineers","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1876107024004887","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Background:
Recently, 2D MXenes have shown great potential for use as electrode materials in lithium-ion batteries because of their unique layered structures and superior mechanical properties.
Methods:
Density functional theory (DFT) was utilized to explore the potential applications of 2D Janus Zr-based MXenes with various surface atoms, including O, S, Se, and Te, as anode materials in lithium-ion batteries.
Significant Findings:
The results showed that possesses excellent capacity and mechanical properties except for its non-metallic nature, limiting its application as the anode material. By selectively substituting O on one side of the surface by Se and Te, resulting in and , respectively, the materials exhibit metallic characteristics. Both and were found to have high capacities (with values of 370.41 and 317.12 mA h g−1, respectively) and be capable of adsorbing multiple Li layers on both sides. In addition, lower diffusion barriers were found on Se and Te sides compared with the O side. This study demonstrated that the creation of Janus structures enhances the electronic properties of Zr-based MXenes while maintaining their superior mechanical properties, rendering the materials more suitable for use as electrodes in lithium-ion batteries.
背景：近来，二维MXenes因其独特的层状结构和优异的机械性能，在锂离子电池电极材料中显示出了巨大的应用潜力。方法：利用密度泛函理论（DFT）探讨了具有不同表面原子（包括O、S、Se和Te）的二维Janus Zr基MXenes作为锂离子电池负极材料的应用潜力。通过选择性地用 Se 和 Te 取代表面一侧的 O，分别得到了 和 ，材料表现出金属特性。研究发现，这两种材料都具有很高的容量（分别为 370.41 mA h g-1 和 317.12 mA h g-1），并能在两面吸附多层锂。此外，与 O 面相比，Se 和 Te 面的扩散障碍更低。这项研究表明，Janus 结构的产生增强了 Zr 基 MXenes 的电子特性，同时保持了其优异的机械特性，使这些材料更适合用作锂离子电池的电极。
期刊介绍：
Journal of the Taiwan Institute of Chemical Engineers (formerly known as Journal of the Chinese Institute of Chemical Engineers) publishes original works, from fundamental principles to practical applications, in the broad field of chemical engineering with special focus on three aspects: Chemical and Biomolecular Science and Technology, Energy and Environmental Science and Technology, and Materials Science and Technology. Authors should choose for their manuscript an appropriate aspect section and a few related classifications when submitting to the journal online.
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