Theoretical research into low-voltage Na2 TiSiO5 anode for lithium-ion battery

被引：6

作者：

Zhao, Shu ^{[1
,2
]}

Wu, Tian-Hao ^{[1
,2
]}

He, Di ^{[1
,2
]}

Zhang, Zi-He ^{[1
,2
]}

Wang, Bo-Ya ^{[1
,2
]}

Wang, Li-Hang ^{[1
,2
]}

Yu, Hai-Jun ^{[1
,2
]}

机构：

[1] Beijing Univ Technol, Fac Mat & Mfg, Inst Adv Battery Mat & Devices, Beijing 100124, Peoples R China

[2] Beijing Univ Technol, Minist Educ, Key Lab Adv Funct Mat, Beijing 100124, Peoples R China

来源：

RARE METALS | 2022年 / 41卷 / 10期

基金：

北京市自然科学基金; 中国国家自然科学基金;

关键词：

Lithium-ion batteries; Anode materials; Titanosilicates; First-principles calculations; Flexible redox pair; TOTAL-ENERGY CALCULATIONS; ATOMIC LAYER DEPOSITION; ELASTIC BAND METHOD; CRYSTAL-STRUCTURE; FACILE SYNTHESIS; LI2TISIO5; PERFORMANCE; ULTRAFAST; DENSITY; CHALLENGES;

D O I：

10.1007/s12598-022-02051-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Na2TiSiO5 (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 Ti4+/Ti3+ 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.

引用

页码：3412 / 3420

页数：9

共 42 条

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