On two-dimensional metal borides (MBenes) as anode materials for metal-ion batteries: A first-principles study

被引：14

作者：

Wang, Yusheng ^{[1
,3
]}

Wang, Sen ^{[1
]}

Song, Nahong ^{[1
,2
,3
]}

Wu, Xiaowei ^{[4
]}

Xu, Jing ^{[1
]}

Luo, Shijun ^{[1
]}

Xu, Bin

Wang, Fei ^{[3
]}

机构：

[1] North China Univ Water Resources & Elect Power, Coll Elect Engn, Zhengzhou 450046, Henan, Peoples R China

[2] Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China

[3] Zhengzhou Univ, Sch Phys, Int Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China

[4] Henan Transportat Vocat & Tech Coll, Sch Automobile, Zhengzhou 450005, Henan, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2024年 / 233卷

关键词：

Density functional theory (DFT); Metal Borides (MBenes); Metal-ion batteries; Average open-circuit voltage; CAPACITY ELECTRODE MATERIAL; CATHODE MATERIALS; 2D MATERIALS; LITHIUM; LI; GRAPHENE; NA; MONOLAYER; STORAGE; SODIUM;

D O I：

10.1016/j.commatsci.2023.112710

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

To find excellent materials for metal-ion batteries, we investigated the possibility of two-dimensional (2D) monolayer MBenes (CrB, FeB, MnB) as anode materials for Li, Na, K, Mg, and Ca ion batteries based on densityfunctional theory. The results show that the monolayer MBenes have small diffusion energy barriers, can maintain a stable average open-circuit voltage, and a theoretical storage capacity of up to 853 mA h g- 1 in Li-ion batteries, superior to other ordinary anode materials. These properties suggest that monolayer CrB, FeB, and MnB are promising anode materials for metal ion batteries with good rate capacity.

引用

页数：9

共 65 条

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