硼掺杂石墨烯作为锂离子电池负极材料的第一性原理计算研究

doi:10.11896/cldb.24120040

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Abstract Graphene, as a potential material for anode materials in lithium-ion batteries (LIBs), can effectively enhance its performance through element doping. In this work, we employ first-principles calculations based on density functional theory (DFT) to analyze the structures, adsorption conditions, diffusion behaviors, and lithium storage capacities of graphene (C_mB_n) with varying boron (B) doping levels after the adsorption of lithium (Li). The results indicate that the doped graphene maintains its planar structure, demonstrating good structural stability. Adsorption pro-perty calculations reveal that as the B doping concentration increases, the structure (LiC_mB_n) of C_mB_n after the adsorption of Li undergoes signi-ficant deformation, and the overall adsorption energy shows a gradual increasing trend, yet remains below the cohesive energy of lithium atoms (-2.74 eV), suggesting that B doping can inhibit the emergence of lithium dendrites. Different charge density and electron localization function demonstrate a strong interaction between C_mB_n and Li. Ab initio molecular dynamics (AIMD) simulations on C₂₄B₈ with a B doping concentration of 25.00% after the adsorption of Li indicate that the C₂₄B₈ material exhibits high thermodynamic stability. Density of states calculations reveal that boron doping introduces holes into graphene, enhancing the material’s conductivity, and C_mB_n maintains excellent conductivity even after the adsorption of Li atoms. Diffusion property calculations indicate that the material’s rate performance improves when the B doping concentration is 2.08%. Calculations of open-circuit voltage and theoretical capacity reveal that the reaction is reversible when the B atom concentration is 12.50%, and the theoretical capacity near the B element can reach 211.59 mAh/g, indicating a suitable doping concentration. This systematic study provides important theoretical guidance for the doping concentration and inhibition of lithium dendrite growth in boron-doped graphene as anode materials for LIBs.

Key words： boron-doped graphene lithium-ion battery first-principles calculation anode material

Published: 25 December 2025 Online: 2025-12-17

CLC number:

TB321

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	Articles by authors
	ZHANG Kaiming
	LI Chunyu
	SUN Hongru
	HAN Zijian
	ZHANG Xu
	WEI Shuang
	LU Xuge
	DONG Wei
	SHEN Ding
	YANG Shaobin

Cite this article:

ZHANG Kaiming,LI Chunyu,SUN Hongru, et al. First-principles Study of Boron-doped Graphene as Anode Material for Lithium-ion Batteries[J]. Materials Reports, 2025, 39(24): 24120040-9.

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https://www.mater-rep.com/EN/10.11896/cldb.24120040 OR https://www.mater-rep.com/EN/Y2025/V39/I24/24120040

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