碳缺陷在碱离子电池中的应用：密度泛函理论研究

IF 0.8 4区化学 Q4 CHEMISTRY, PHYSICAL

Russian Journal of Physical Chemistry A Pub Date : 2025-06-15 DOI:10.1134/S0036024425700694

R. A. Sukhachev, M. V. Mamonova, P. V. Prudnikov, A. V. Lavrenov

{"title":"碳缺陷在碱离子电池中的应用：密度泛函理论研究","authors":"R. A. Sukhachev, M. V. Mamonova, P. V. Prudnikov, A. V. Lavrenov","doi":"10.1134/S0036024425700694","DOIUrl":null,"url":null,"abstract":"<p>The study investigates the adsorption properties of alkali metals (Li, Na, K) on defective carbon surfaces using density functional theory. Various types of defects are considered, including single vacancies and nitrogen doping. The results demonstrate that the presence of defects significantly enhances the adsorption energy, with nitrogen doping in particular intensifying the interaction with alkali metals. This effect could potentially improve the performance of alkali-ion batteries, enabling higher capacity.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 6","pages":"1335 - 1341"},"PeriodicalIF":0.8000,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1134/S0036024425700694.pdf","citationCount":"0","resultStr":"{\"title\":\"Carbon Defects Applied to Alkali-Ion Batteries: A Density Functional Theory Study\",\"authors\":\"R. A. Sukhachev, M. V. Mamonova, P. V. Prudnikov, A. V. Lavrenov\",\"doi\":\"10.1134/S0036024425700694\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The study investigates the adsorption properties of alkali metals (Li, Na, K) on defective carbon surfaces using density functional theory. Various types of defects are considered, including single vacancies and nitrogen doping. The results demonstrate that the presence of defects significantly enhances the adsorption energy, with nitrogen doping in particular intensifying the interaction with alkali metals. This effect could potentially improve the performance of alkali-ion batteries, enabling higher capacity.</p>\",\"PeriodicalId\":767,\"journal\":{\"name\":\"Russian Journal of Physical Chemistry A\",\"volume\":\"99 6\",\"pages\":\"1335 - 1341\"},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2025-06-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1134/S0036024425700694.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Russian Journal of Physical Chemistry A\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0036024425700694\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry A","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0036024425700694","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

利用密度泛函理论研究了碱金属（Li, Na， K）在缺陷碳表面的吸附特性。考虑了各种类型的缺陷，包括单空位和氮掺杂。结果表明，缺陷的存在显著提高了吸附能，特别是氮的掺杂增强了与碱金属的相互作用。这种效应可能会潜在地改善碱离子电池的性能，实现更高的容量。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Carbon Defects Applied to Alkali-Ion Batteries: A Density Functional Theory Study

The study investigates the adsorption properties of alkali metals (Li, Na, K) on defective carbon surfaces using density functional theory. Various types of defects are considered, including single vacancies and nitrogen doping. The results demonstrate that the presence of defects significantly enhances the adsorption energy, with nitrogen doping in particular intensifying the interaction with alkali metals. This effect could potentially improve the performance of alkali-ion batteries, enabling higher capacity.

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

Russian Journal of Physical Chemistry A 化学-物理化学

CiteScore

1.20

自引率

14.30%

发文量

376

审稿时长

5.1 months

期刊介绍： Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world. Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.