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

doi:10.1016/j.apsusc.2020.145821

	Two-dimensional tetragonal Ti2BN: A novel potential anode material for Li-ion batteries
	Wu, Yi-Yuan 1,2,6; Bo, Tao 1,6; Zhu, Xueliang 1,6; Wang, Zhiguang 5; Wu, Junwei 4; Li, Yuhong 2; Wang, Bao-Tian 3,6
刊名	APPLIED SURFACE SCIENCE
	2020-05-30
卷号	513 页码:9
关键词	Ti2BN monolayer Anode materials First principles
ISSN号	0169-4332
DOI	10.1016/j.apsusc.2020.145821
通讯作者	Li, Yuhong(liyuhong@lzu.edu.cn) ; Wang, Bao-Tian(wangbt@ihep.ac.cn)
英文摘要	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.
资助项目	National Natural Science Foundation of China[11805088] ; National Basic Research Program of China[2015CB921103] ; China Postdoctoral Science Foundation[2018M641477] ; Guangdong Provincial Department of Science and Technology, China[2018A0303100013] ; Fundamental Research Funds for the Central Universities (Lanzhou University)[lzujbky-2018-19]
WOS关键词	TRANSITION-METAL DICHALCOGENIDES ; CAPACITY ELECTRODE MATERIAL ; LITHIUM ; MONOLAYER ; DIFFUSION ; MXENE ; ADSORPTION ; STORAGE ; TI3C2 ; NA
WOS研究方向	Chemistry ; Materials Science ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000523184600118
资助机构	National Natural Science Foundation of China ; National Basic Research Program of China ; China Postdoctoral Science Foundation ; Guangdong Provincial Department of Science and Technology, China ; Fundamental Research Funds for the Central Universities (Lanzhou University)
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/140632]
专题	中国科学院近代物理研究所
通讯作者	Li, Yuhong; Wang, Bao-Tian
作者单位	1.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 2.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China 3.Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China 4.Harbin Inst Technol Shenzhen, Dept Mat Sci & Engn, Shenzhen Key Lab Adv Mat, Shenzhen 518055, Peoples R China 5.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 6.Spallat Neutron Source Sci Ctr, Dongguan 523808, Peoples R China
推荐引用方式 GB/T 7714	Wu, Yi-Yuan,Bo, Tao,Zhu, Xueliang,et al. Two-dimensional tetragonal Ti2BN: A novel potential anode material for Li-ion batteries[J]. APPLIED SURFACE SCIENCE,2020,513:9.
APA	Wu, Yi-Yuan.,Bo, Tao.,Zhu, Xueliang.,Wang, Zhiguang.,Wu, Junwei.,...&Wang, Bao-Tian.(2020).Two-dimensional tetragonal Ti2BN: A novel potential anode material for Li-ion batteries.APPLIED SURFACE SCIENCE,513,9.
MLA	Wu, Yi-Yuan,et al."Two-dimensional tetragonal Ti2BN: A novel potential anode material for Li-ion batteries".APPLIED SURFACE SCIENCE 513(2020):9.