电池2023，Vol.53Issue(6)：624-628,5.DOI:10.19535/j.1001-1579.2023.06.008
Na2MnPO4F/Ti3C2-CQDs对Li/Na储能性能的密度泛函理论研究
Density generalized functional theory study of Na2MnPO4F/Ti3C2-CQDs for Li/Na energy storage performance
摘要
Abstract
As an electrode material for lithium/sodium hybrid ion battery,Na2MnPO4F had the features of low cost,nontoxicity,high voltage and abundant valence states,but its application was limited by the low electronic conductivity,slow ion diffusion rate,dissolution of manganese and Jahn-Teller effect.Based on the first principle under the density functional theory,Na2MnPO4F/Ti3C2 and Na2MnPO4F/Ti3C2-carbon quantum dots(CQDs)composites were investigated to construct Na2MnPO4F,NaLiMnPO4F,Na2MnPO4F/Ti3C2,NaLiMnPO4F/Ti3C2,Na2MnPO4F/Ti3C2-CQDs and NaLiMnPO4F/Ti3C2-CQDs six structural models.The energy band structures,binding energies,density of states and charge localization densities were calculated.The changes of electronic structure and properties of materials before and after composite were analyzed.The introduction of Li atoms could increase the binding energy of Na2MnPO4F with Ti3C2 and Ti3C2-CQDs by 1.139 7 J/m2 and 0.786 6 J/m2,respectively,composite Ti3C2 and Ti3C2-CQDs could improve the conductivity of Na2MnPO4F,the improvement effect of Ti3C2-CQDs was better.关键词
Na2MnPO4F/Ti3C2-碳量子点(CQDs)复合材料/第一性原理/密度泛函理论(DFT)Key words
Na2MnPO4F/Ti3C2-carbon quantum dots(CQDs)composite/first principle/density functional theory(DFT)分类
信息技术与安全科学引用本文复制引用
王绍聪,李伟,周烽海,刘峥..Na2MnPO4F/Ti3C2-CQDs对Li/Na储能性能的密度泛函理论研究[J].电池,2023,53(6):624-628,5.基金项目
国家自然科学基金(52264036),广西自然科学基金(2020GXNSFAA297054),桂林市创新平台和人才计划(市科[2023]11 号 20220124-14),桂林理工大学博士启动基金(GUTQDJJ6613012) （52264036）
