文献类型：期刊文献

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

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]

第一作者：Wang, Yusheng

通讯作者：Wang, YS[1]

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

第一机构：North China Univ Water Resources & Elect Power, Coll Elect Engn, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Elect Engn, Zhengzhou 450046, Henan, Peoples R China.

年份：2024

卷号：233

外文期刊名：COMPUTATIONAL MATERIALS SCIENCE

收录：;EI(收录号：20234915179496);Scopus(收录号：2-s2.0-85178500102);WOS:【SCI-EXPANDED(收录号:WOS:001159704100001)】；

语种：英文

外文关键词：Density functional theory (DFT); Metal Borides (MBenes); Metal-ion batteries; Average open-circuit voltage

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.