Theoretical research into low-voltage Na_(2)TiSiO_(5)anode for lithium-ion battery  

作　　者：Shu Zhao Tian-Hao Wu Di He Zi-He Zhang Bo-Ya Wang Li-Hang Wang Hai-Jun Yu 

机构地区：[1]Institute of Advanced Battery Materials and Devices,Faculty of Materials and Manufacturing,Beijing University of Technology,Beijing,100124,China [2]Key Laboratory of Advanced Functional Materials,Beijing University of Technology,Ministry of Education,Beijing,100124,China

出　　处：《Rare Metals》2022年第10期3412-3420,共9页稀有金属（英文版）

基　　金：financially supported by Beijing Youth Scholar Program(No.PXM2021_014204_000023);Beijing Natural Science Foundation(No.JQ19003);the National Natural Science Foundation of China(Nos.22002004 and 22075007)。

摘　　要：Na_(2)TiSiO_(5)(NTSO)is a low-cost Li-ion battery anode with great application potential,such as the tetragonal NTSO(T-NTSO)with a high capacity and a low voltage.In addition to the tetragonal structure,NTSO has two other polymorphs.However,the basic understanding of the structure,ion insertion and transport mechanisms of these new materials is still lacking.Herein,we present a combined experimental and computational investigation of the tetragonal and orthorhombic NTSO to reveal the intrinsic mechanism leading to the superior electrochemical performance of T-NTSO.We determined that the insertion site with a flexible Ti^(4+)/Ti^(3+)redox pair is critical for Li+insertion stability.The large number of such flexible sites in the T-NTSO results in a higher capacity and higher ionic conductivity than those of orthorhombic polymorph.The understanding of intrinsic properties will accelerate the development and utilization of titanosilicates as the next generation low-voltage anode of Li-ion battery.

关 键 词：Lithium-ion batteries Anode materials TITANOSILICATES First-principles calculations Flexible redox pair 

分 类 号：TM912[电气工程—电力电子与电力传动] TQ131.12[化学工程—无机化工]