DUAN Kun; CHEN Jian; KANG Yao; WANG Xudong; YAO Man

doi:10.7498/aps.74.20250251

Abstract

Two-dimensional transition metal borides (MBene), as emerging electrode materials for metal-ion batteries, exhibit various phase structures, including MB, M₂B, and M₂B₂. However, current research on the M₂B-phase system remains insufficient. This study focuses on the design of M₂B-phase MBenes, pioneering the construction of two novel sulfur-functionalized materials, Zr₂BS₂ and Nb₂BS₂, while systematically elucidating their performance mechanisms as anode materials for lithium/sodium-ion batteries. Through first-principles calculations, both Zr₂BS₂ and Nb₂BS₂ demonstrate exceptional structural stability and superior electrochemical properties in sodium-ion battery applications. Specifically, they exhibit high theoretical specific capacities (624 mA·h/g and 616 mA·h/g) and remarkably low diffusion energy barriers for Na⁺ (0.131 eV and 0.088 eV). Moreover, their low open-circuit voltages (0.38 V and 0.21 V) effectively suppress dendrite growth, achieving an optimal balance between high capacity and operational safety. This work not only establishes a theoretical framework for MBene-based anode design but also provides critical insights into the correlation between surface functionalization, structural stability, and ion transport kinetics. These findings provide valuable guidance for developing other two-dimensional materials and non-layered systems, while contributing to mechanistic understanding of charge-discharge processes in transition metal dichalcogenide TMD-based lithium/sodium-ion batteries.

Keywords:

two-dimensional transition metal borides /
first-principles /
electrochemical performance

Authors and contacts

Corresponding author: YAO Man, yaoman@dlut.edu.cn

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Cited By

DownLoad: Full-Size Img PowerPoint

System	C₁₁/ (N·m^–1)	C₂₂/ (N·m^–1)	C₁₂/ (N·m^–1)	$ E_{x(y)}^{\rm 2D} $/ (N·m^–1)	$ v_{x(y)}^{2{\text{D}}} $
Zr₂BS₂	131.1	131.1	28.1	125.1	0.21
Nb₂BS₂	197.2	197.2	43.0	187.8	0.22
MoS₂	135.4	135.4	30.6	128.4	0.23
MoS₂^[38]	132.3	132.3	32.8	124.1	0.25

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Vol. 74, Issue 12 - 2025-06-20

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