合理设计二维 MA2Z4 单层作为锂硫电池的有效锚定材料

IF 8.3 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Dingyanyan Zhou, Lujie Jin, Yujin Ji* and Youyong Li*, 
{"title":"合理设计二维 MA2Z4 单层作为锂硫电池的有效锚定材料","authors":"Dingyanyan Zhou,&nbsp;Lujie Jin,&nbsp;Yujin Ji* and Youyong Li*,&nbsp;","doi":"10.1021/acsami.4c1523910.1021/acsami.4c15239","DOIUrl":null,"url":null,"abstract":"<p >Advances in lithium–sulfur batteries (LSBs) are impeded by the inefficiency of anchoring materials in facilitating long-term cycling and rate performance. To address this challenge, an exploration of two-dimensional MA<sub>2</sub>Z<sub>4</sub> monolayers as potential anchoring materials for LSBs is proposed based on density functional theory calculations and machine learning (ML) techniques. Adsorption features, sulfur reduction reaction behaviors, and solvent interactions are assessed and analyzed; and MoGe<sub>2</sub>N<sub>4</sub> and WGe<sub>2</sub>N<sub>4</sub> are identified as the most promising candidates because they have optimal adsorption energies for lithium polysulfides to suppress the shuttle effect and exhibit enhanced catalytic activity. Meanwhile, ML analysis highlights the critical influence of the electronegativity of element Z in MA<sub>2</sub>Z<sub>4</sub> on anchoring properties, providing valuable insights into future anchoring material design for high-performance LSBs.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"16 45","pages":"62213–62221 62213–62221"},"PeriodicalIF":8.3000,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Rational Design of Two-Dimensional MA2Z4 Monolayers as Effective Anchoring Materials for Lithium–Sulfur Batteries\",\"authors\":\"Dingyanyan Zhou,&nbsp;Lujie Jin,&nbsp;Yujin Ji* and Youyong Li*,&nbsp;\",\"doi\":\"10.1021/acsami.4c1523910.1021/acsami.4c15239\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Advances in lithium–sulfur batteries (LSBs) are impeded by the inefficiency of anchoring materials in facilitating long-term cycling and rate performance. To address this challenge, an exploration of two-dimensional MA<sub>2</sub>Z<sub>4</sub> monolayers as potential anchoring materials for LSBs is proposed based on density functional theory calculations and machine learning (ML) techniques. Adsorption features, sulfur reduction reaction behaviors, and solvent interactions are assessed and analyzed; and MoGe<sub>2</sub>N<sub>4</sub> and WGe<sub>2</sub>N<sub>4</sub> are identified as the most promising candidates because they have optimal adsorption energies for lithium polysulfides to suppress the shuttle effect and exhibit enhanced catalytic activity. Meanwhile, ML analysis highlights the critical influence of the electronegativity of element Z in MA<sub>2</sub>Z<sub>4</sub> on anchoring properties, providing valuable insights into future anchoring material design for high-performance LSBs.</p>\",\"PeriodicalId\":5,\"journal\":{\"name\":\"ACS Applied Materials & Interfaces\",\"volume\":\"16 45\",\"pages\":\"62213–62221 62213–62221\"},\"PeriodicalIF\":8.3000,\"publicationDate\":\"2024-11-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS Applied Materials & Interfaces\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acsami.4c15239\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Materials & Interfaces","FirstCategoryId":"88","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acsami.4c15239","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

锚定材料在促进长期循环和速率性能方面的低效率阻碍了锂硫电池(LSB)的发展。为了应对这一挑战,我们基于密度泛函理论计算和机器学习(ML)技术,提出了将二维 MA2Z4 单层作为 LSBs 潜在锚定材料的探索方案。对吸附特征、硫还原反应行为和溶剂相互作用进行了评估和分析;MoGe2N4 和 WGe2N4 被确定为最有前途的候选材料,因为它们对多硫化锂具有最佳的吸附能量,能抑制穿梭效应并表现出更强的催化活性。同时,ML 分析强调了 MA2Z4 中 Z 元素的电负性对锚定性能的关键影响,为未来高性能 LSB 的锚定材料设计提供了宝贵的见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Rational Design of Two-Dimensional MA2Z4 Monolayers as Effective Anchoring Materials for Lithium–Sulfur Batteries

Rational Design of Two-Dimensional MA2Z4 Monolayers as Effective Anchoring Materials for Lithium–Sulfur Batteries

Advances in lithium–sulfur batteries (LSBs) are impeded by the inefficiency of anchoring materials in facilitating long-term cycling and rate performance. To address this challenge, an exploration of two-dimensional MA2Z4 monolayers as potential anchoring materials for LSBs is proposed based on density functional theory calculations and machine learning (ML) techniques. Adsorption features, sulfur reduction reaction behaviors, and solvent interactions are assessed and analyzed; and MoGe2N4 and WGe2N4 are identified as the most promising candidates because they have optimal adsorption energies for lithium polysulfides to suppress the shuttle effect and exhibit enhanced catalytic activity. Meanwhile, ML analysis highlights the critical influence of the electronegativity of element Z in MA2Z4 on anchoring properties, providing valuable insights into future anchoring material design for high-performance LSBs.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
ACS Applied Materials & Interfaces
ACS Applied Materials & Interfaces 工程技术-材料科学:综合
CiteScore
16.00
自引率
6.30%
发文量
4978
审稿时长
1.8 months
期刊介绍: ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信