{"title":"Molecular Insights into Alkali Metal Interaction with Redox Active Covalent Organic Framework as Cathode in Batteries.","authors":"Rashi Jain, Sudhir Kumar Sahoo","doi":"10.1002/cphc.202400998","DOIUrl":null,"url":null,"abstract":"<p><p>Covalent organic frameworks (COFs) based organic electrodes have emerged as promising electrode candidates for the development of next generation alkali metal ion batteries. We have employed density functional theory (DFT) based calculations to investigate the interaction of alkali metal atoms with one redox active, crystalline, experimentally synthesized COF, namely TQBQ, which consists of triquinoxalinylene and benzoquinone units in the skeleton. The electrochemical properties such as average adsorption energy, average voltage and volume change in terms of structure distortion are computed to explore its feasibility as cathode for lithium (Li), sodium (Na) and potassium (K) ion batteries. We show that among three alkali metal atoms (Li, Na and K), the TQBQ-COF would be a better candidate as cathode for potassium ion battery owing to higher average voltage and minimal volume change.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400998"},"PeriodicalIF":2.3000,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemphyschem","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1002/cphc.202400998","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Covalent organic frameworks (COFs) based organic electrodes have emerged as promising electrode candidates for the development of next generation alkali metal ion batteries. We have employed density functional theory (DFT) based calculations to investigate the interaction of alkali metal atoms with one redox active, crystalline, experimentally synthesized COF, namely TQBQ, which consists of triquinoxalinylene and benzoquinone units in the skeleton. The electrochemical properties such as average adsorption energy, average voltage and volume change in terms of structure distortion are computed to explore its feasibility as cathode for lithium (Li), sodium (Na) and potassium (K) ion batteries. We show that among three alkali metal atoms (Li, Na and K), the TQBQ-COF would be a better candidate as cathode for potassium ion battery owing to higher average voltage and minimal volume change.
期刊介绍:
ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies.
ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.