文献类型：期刊文献

英文题名：Screening metal tellurides as cathode materials for Li-Te batteries

作者：Wang, Yulin[1];Zhang, Liangzhu[2];Qu, Pengyang[1];Lian, Cheng[1,3];Huang, Kai[1,3];Su, Haiping[1,3];Liu, Honglai[1,3]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2023

卷号：474

外文期刊名：CHEMICAL ENGINEERING JOURNAL

收录：;EI(收录号：20230166365);WOS:【SCI-EXPANDED(收录号:WOS:001074808700001)】；

基金：Acknowledgments This work was supported by the National Key R&D Program of Chinar (2022YFA1503501) , the Fundamental Research Funds for the Central Universities (2022ZFJH004) , and China Postdoctoral Science Founda-tion (2022M720049) .

语种：英文

外文关键词：Li-Te batteries; DFT calculations; Shuttle effect; Adsorption; Diffusion

摘要：Li-Te batteries are one of the best candidates for energy storage systems, while the shuttle effect of lithium polytellurides hinder their practical application. Designing novel cathode materials to reduce the dissolution of lithium polytellurides in the electrolyte is a crucial strategy for suppressing the shuttle effect. Metal tellurides can serve as promising tellurium host materials due to their polar interaction with lithium polytellurides. In this work, the adsorption and conversion of lithium polytellurides on seven kinds of metal tellurides (CoTe2, NbTe2, NiTe2, TiTe2, VTe2, MoTe2, WTe2) were explored by DFT calculation. Results show that the adsorption of metal tellurides with 1T phase is stronger than that of metal tellurides with 2H phase. Among these, CoTe2 can firmly anchor lithium polytellurides. Furthermore, CoTe2 exhibits the lowest conversion barrier of Te8 to Li2Te, indicating that it can significantly accelerate the electrochemical reaction dynamics and reduce the shuttle effect of lithium polytellurides. In addition, CoTe2 also shows strong binding energy and low diffusion activation energy for Li ions. Therefore, CoTe2 may be an excellent candidate for cathode materials of Li-Te batteries. These results are expected to guide the design of cathode materials for Li-Te batteries.