Two-dimensional AlB4/Al2B2: high-performance Dirac anode materials for sodium-ion batteries

Ru-Feng Zou; Xiao-Juan Ye; Xiao-Hong Zheng; Ran Jia; Chun-Sheng Liu

doi:10.1039/d3cp03649a

Two-dimensional AlB₄/Al₂B₂: high-performance Dirac anode materials for sodium-ion batteries

Phys Chem Chem Phys. 2023 Nov 1;25(42):28814-28823. doi: 10.1039/d3cp03649a.

Authors

Ru-Feng Zou¹, Xiao-Juan Ye², Xiao-Hong Zheng³, Ran Jia⁴, Chun-Sheng Liu¹

Affiliations

¹ College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China. csliu@njupt.edu.cn.
² College of Integrated Circuit Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China. yexj@njupt.edu.cn.
³ College of Information Science and Technology, Nanjing Forestry University, Nanjing 210037, China.
⁴ Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China.

PMID: 37850539
DOI: 10.1039/d3cp03649a

Abstract

Sodium-ion batteries (SIBs) have attracted much attention due to their abundant earth-reserves and low cost. Two-dimensional (2D) Dirac materials show great application prospects as anodes for SIBs because of their excellent electronic conductivity. We explore the performances of AlB₄ (Al₂B₂) monolayers and bilayers as anodes for SIBs by using first-principles calculations. The AlB₄ (Al₂B₂) monolayer exhibits a high theoretical storage capacity of 954.15 (709.17) mA h g^-1 and a low diffusion barrier of 0.36 (0.03) eV. The calculated average open-circuit voltage (0.68/0.18 V) falls within the acceptance range of 0.1-1.0 V for anode materials. The fully sodiated AlB₄ (Al₂B₂) monolayer shows a tiny lattice expansion of 0.9% (2.4%), suggesting good reversibility. Furthermore, in comparison with the AlB₄ (Al₂B₂) monolayer, the AlB₄ (Al₂B₂) bilayer can provide stronger binding with Na on the outside surface. These results contribute to a better understanding of the AlB₄ (Al₂B₂) monolayers and bilayers as potential high-performance anode materials for SIBs.