Two-dimensional tetragonal Ti2BN: A novel potential anode material for Li-ion batteries

被引:32
作者
Wu, Yi-Yuan [1 ,2 ,3 ]
Bo, Tao [1 ,2 ]
Zhu, Xueliang [1 ,2 ]
Wang, Zhiguang [4 ]
Wu, Junwei [5 ]
Li, Yuhong [3 ]
Wang, Bao-Tian [2 ,6 ]
机构
[1] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
[2] Spallat Neutron Source Sci Ctr, Dongguan 523808, Peoples R China
[3] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China
[4] Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
[5] Harbin Inst Technol Shenzhen, Dept Mat Sci & Engn, Shenzhen Key Lab Adv Mat, Shenzhen 518055, Peoples R China
[6] Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China
基金
中国博士后科学基金; 中国国家自然科学基金;
关键词
Ti2BN monolayer; Anode materials; First principles; TRANSITION-METAL DICHALCOGENIDES; CAPACITY ELECTRODE MATERIAL; LITHIUM; MONOLAYER; DIFFUSION; MXENE; ADSORPTION; STORAGE; TI3C2; NA;
D O I
10.1016/j.apsusc.2020.145821
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In this work, we theoretically design a new class of two-dimensional (2D) ternary transition-metal compound, namely, tetragonal Ti2BN monolayer sheet. The first-principles calculations proved that this system exhibits good dynamic and thermal stability, inherent metal properties and good mechanical properties. Additionally, we investigate the suitability of 2D Ti2BN as host materials in Li-ion batteries (LIBs). Our results show that the diffusion barrier of Li on surface (24 meV) and interlayer (165 meV) of Ti2BN monolayer are extremely low. At 300 K, their corresponding diffusion coefficient of Li are 6.08 x 10(-3) and 0.028 x 10(-3) cm s( -1), respectively. Besides, it also exhibits extremely high theoretical capacity (889 mA h g(-1)) and low average open circuit voltage (0.24 V). All these advanced properties indicate that Ti2BN monolayer is a promising negative electrode material for LIBs. In order to facilitate the experimental synthesis of this material, we theoretically predicted that Ag (1 0 0), Au (1 0 0) and Sn (1 0 0) may be good growth substrates for Ti2BN sheet.
引用
收藏
页数:9
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