兰州大学机构库 >核科学与技术学院
Two-dimensional tetragonal Ti2BN: A novel potential anode material for Li-ion batteries
Wu, Yi-Yuan1,2,3; Bo, Tao1,2; Zhu, Xueliang1,2; Wang, Zhiguang4; Wu, Junwei5; Li, YH(李玉红)3; Wang, Bao-Tian1,2,6
2020-05-30
Source PublicationApplied Surface Science
ISSN01694332
Volume513
AbstractIn 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 × 10−3 and 0.028 × 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. © 2020 Elsevier B.V.
KeywordAnodes Calculations Diffusion barriers Electrochemical electrodes Lithium compounds Lithium-ion batteries Monolayers Open circuit voltage Precious metal compounds Sheet metal Titanium compounds Transition metalsAnode material First principles First-principles calculation Growth substrates Metal properties Negative electrode material Theoretical capacity Two Dimensional (2 D)
DOI10.1016/j.apsusc.2020.145821
Indexed ByEI
Language英语
PublisherElsevier B.V., Netherlands
EI Accession Number20200908216503
EI KeywordsVanadium compounds
EI Classification Number531 Metallurgy and Metallography - 714.1 Electron Tubes - 921 Mathematics
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type会议论文
Identifierhttp://ir.lzu.edu.cn/handle/262010/441269
Collection核科学与技术学院
Corresponding AuthorLi, Yuhong
Affiliation1.Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing; 100049, China;
2.Spallation Neutron Source Science Center, Dongguan; 523808, China;
3.School of Nuclear Science and Technology, Lanzhou University, Lanzhou; 730000, China;
4.Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou; 730000, China;
5.Shenzhen Key Laboratory of Advanced Materials, Department of Materials Science and Engineering, Harbin Institute of Technology (Shenzhen), Shenzhen; 518055, China;
6.Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan; Shanxi; 030006, China
First Author AffilicationSchool of Nuclear Science and Technology
Corresponding Author AffilicationSchool of Nuclear Science and Technology
Recommended Citation
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[C]:Elsevier B.V., Netherlands,2020.
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