Defect-independent migration of Li on C3B for Li-ion battery anode material

IF 3 4区材料科学 Q3 CHEMISTRY, PHYSICAL Solid State Ionics Pub Date : 2022-07-01 DOI:10.1016/j.ssi.2022.115939

Gencai Guo , Xu Tang , Manqi You , Siwei Luo , Zongyu Huang , Xiaolin Wei , Ruzhi Wang , Jianxin Zhong

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Abstract

Two dimensional C₃B has attracted a lot of attentions due to its graphene-like structure. In this work, the potential of monolayer C₃B as anode material of lithium-ion battery are systematically studied through first-principles calculations. The results show that pristine C₃B has high stiffness (Young's modulus is 255.65 N/m), good binding strength of Li (−2.55~−2.66 eV), high capacity (1139.96 mA h/g) and good electronic (band gap is 0.64 eV) and ionic conductivity (diffusion barrier is 0.40 eV). It is also found that C₃B-V_C and C₃B-V_B has similar cohesive energy and formation energy. Interestingly, C₃B shows good defect-independent Li migration capability. The migration barrier of Li on defect C₃B was affected slightly by the vacancy, without the trap of Li. Moreover, the vacancy in C₃B could improve conductivity and the adsorption ability of Li without the sacrifice of migration ability of Li. These interesting properties indicate that C₃B has great potential for the application of anode material for LIBs.

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锂离子电池负极材料C3B上Li的非缺陷迁移

二维C3B由于其类石墨烯结构引起了人们的广泛关注。本文通过第一性原理计算，系统地研究了单层C3B作为锂离子电池负极材料的潜力。结果表明，原始C3B具有较高的刚度(杨氏模量为255.65 N/m)、良好的Li结合强度(−2.55~−2.66 eV)、较高的容量(1139.96 mA h/g)、良好的电子性能(带隙为0.64 eV)和离子电导率(扩散势垒为0.40 eV)。C3B-VC和C3B-VB具有相似的结合能和形成能。有趣的是，C3B显示出良好的不依赖缺陷的Li迁移能力。锂离子在C3B缺陷上的迁移势垒受空位影响较小，不存在锂离子的陷阱。此外，C3B中的空位可以在不牺牲Li迁移能力的前提下提高其电导率和吸附能力。这些有趣的性质表明C3B作为锂离子电池负极材料具有很大的应用潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Ionics 物理-物理：凝聚态物理

CiteScore

6.10

自引率

3.10%

发文量

152

审稿时长

58 days

期刊介绍： This interdisciplinary journal is devoted to the physics, chemistry and materials science of diffusion, mass transport, and reactivity of solids. The major part of each issue is devoted to articles on: (i) physics and chemistry of defects in solids; (ii) reactions in and on solids, e.g. intercalation, corrosion, oxidation, sintering; (iii) ion transport measurements, mechanisms and theory; (iv) solid state electrochemistry; (v) ionically-electronically mixed conducting solids. Related technological applications are also included, provided their characteristics are interpreted in terms of the basic solid state properties. Review papers and relevant symposium proceedings are welcome.