Theoretical Study on the Performance of Two-dimensional T-BN/T-graphene Heterojunction as Anode for Lithium-ion Batteries

doi:10.7503/cjcu20240371

Abstract

Abstract:

In recent years， with the wide spread application of electronic devices and the popularity of new energy vehicles， lithium-ion batteries（LIBs） attract much of attention due to their high charging/discharging rates and high energy density. Meanwhile， two-dimensional（2D） heterojunctions have shown significant potential in the research of LIBs anode materials due to their high conductivity， low volume expansion， good cycle life and stability， and high specific surface area. Therefore， we investigated the performance of heterojunction composed of 2×2 T-BN and 3×3 T-graphene tilted at 45° as anode materials for LIBs through first-principles calculations based on density functional theory. The band structure of the T-BN/T-graphene heterojunction exhibited metallicity， indicating its good conductivity. The adsorption energy of a single Li ranged from ‒0.18 eV to ‒1.48 eV. As an anode material for LIBs， the T-BN/T-graphene heterojunction also exhibited a lower diffusion barrier（0.30—0.61 eV）， a larger theoretical capacity（678.5 mA∙h/g）， an appropriate average open circuit voltage（1.06 V）， and a smaller lattice constant change（0.86%/0.44%）. Compared with T-BN and T-graphene monolayer， the T-BN/T-graphene heterojunction has slightly improved diffusion behavior of Li， with the lowest diffusion barrier of 0.3 eV， indicating its fast charging/discharging ability. Overall， the T-BN/T-graphene heterojunction is expected to become an effective design approach for high-quality anode materials in LIBs.

Key words: First-principles calculation, Two-dimensional material, Heterojunction, Lithium-ion battery

CLC Number:

O641

TrendMD:

GAO Guoxiang, XIONG Xin, LIU Chunsheng, YE Xiaojuan. Theoretical Study on the Performance of Two-dimensional T-BN/T-graphene Heterojunction as Anode for Lithium-ion Batteries[J]. Chem. J. Chinese Universities, 2024, 45(12): 20240371.

Figures/Tables 10

Table 1 Stable adsorption sites and adsorption energy of Li on T-BN/T-graphene heterojunction

Layer	Stable site	$E a d s$ /eV	Layer	Stable site	$E a d s$ /eV	Layer	Stable site	$E a d s$ /eV
1st	H_BN1	-1.05	2nd & 3rd	H_BN2	-1.48	4th	H₈₄	-0.56
	H_B1	-0.76		H_N2	-1.02		H₄₄	-0.33
	H_N1	-0.44		B_N2	-0.99		B₈₄	-0.18
				H₈₃	-1.35

Table 1 Stable adsorption sites and adsorption energy of Li on T-BN/T-graphene heterojunction

Layer	Stable site	$E a d s$ /eV	Layer	Stable site	$E a d s$ /eV	Layer	Stable site	$E a d s$ /eV
1st	H_BN1	-1.05	2nd & 3rd	H_BN2	-1.48	4th	H₈₄	-0.56
	H_B1	-0.76		H_N2	-1.02		H₄₄	-0.33
	H_N1	-0.44		B_N2	-0.99		B₈₄	-0.18
				H₈₃	-1.35

Table 2 Theoretical calculations of 2D materials as anode materials for LIBs

Material	Diffusion barrier/eV	Theoretical capacity/（mA∙h∙g^-1）	V_OC/V	Ref.
T⁃BN/T⁃graphene^*	0.30—0.61	678.5	1.06	This work
T⁃BN	0.35—0.61	1620	0.479—0.489	［24］
T⁃graphene	0.37	744	0.2	［22］
C₃N/Blue phosphorene^*	0.12	1092	0.11—0.45	［10］
VS₂/Blue phosphorene^*	0.11	1211.34	0.50—1.81	［11］
Janus MoSSe/Graphene^*	0.17	560.59	0.17—0.41	［12］
VS₂	0.22	466	0.93	［16］
Blue phosphorene	0.16	865	—	［17］
Janus MoSSe	0.24	776.5	0.106—0.620	［18］
MgB₂	0.613	1750.9	0.689	［30］
MoS₂/C₃N^*	0.28	742.86	0.17	［31］
C₃N/Graphene^*	0.28	1079	0.13	［32］
β₁₂⁃Borophene/Graphene^*	0.56	907	0.08—1.09	［33］
MoS₂/VS₂^*	0.24	584	0.5—1.8	［34］
Blue phosphorene/Graphene^*	0.13	626.04	0.23	［35］
β₁₂⁃Borophene	0.66	1984	0.61—1.26	［36］
VS₂/Graphene^*	0.03	771	0.65	［37］
Penta⁃graphene/MoS₂^*	0.13	751	0.592	［38］
C₃N/Borophene^*	0.006—0.010	1086.27	0.34	［39］

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