F－修饰电池负极材料Ti3C2/MoS2及Na+的存储能力

兰州理工大学学报 ›› 2025, Vol. 51 ›› Issue (3): 64-72.

F^－修饰电池负极材料Ti₃C₂/MoS₂及Na⁺的存储能力

董明慧^*, 张燕, 申世英, 柳娜, 赵淑萍

山东协和学院工学院, 山东济南 250107

收稿日期:2023-08-08 出版日期:2025-06-28 发布日期:2025-06-30
通讯作者: 董明慧(1984-),男,山东济宁人,副教授.Email:minghui_dong@hotmail.com
基金资助:
山东省教育厅青创科技支持计划(2021KJ088)

Study on F^- modification and Na⁺ storage capacity of negative battery electrode material Ti₃C₂/MoS₂

DONG Ming-hui, ZHAGN Yan, SHEN Shi-ying, LIU Na, ZHAO Shu-ping

College of Engineering, Shandong Xiehe University, Jinan 250107, China

Received:2023-08-08 Online:2025-06-28 Published:2025-06-30

摘要/Abstract

摘要： 石墨烯用于Na⁺电池能够提供的离子嵌入位置非常有限,导致电池的电活性和电容量比较低,影响了充放电特性.为寻找全新的Na⁺电池负极材料,构造3种不同的F^－基团的吸附位置,即Ti1原子顶部(第一种构型Ⅰ-Ti₃C₂F₂)、C原子顶部(第二种构型Ⅱ-Ti₃C₂F₂)、Ti2原子顶部(第3种构型Ⅲ-Ti₃C₂F₂)并计算了3种构型的稳定性及Na⁺存储能力.计算结果表明:F^－官能团可降低形成能,增强结构稳定性,同时在两层异质结界面处的原子层间距增大,有利于Na⁺的嵌入和脱嵌.对于Ti₃C₂以及3种结构的Ti₃C₂F₂,Na⁺最稳定的吸附位置分别在Ti1原子顶部、S原子顶部以及Ti2原子顶部.随着介电常数的增大,Na⁺的吸附能也随之增大,尤其对Ⅰ-Ti₃C₂F₂和Ⅲ-Ti₃C₂F₂的影响非常明显.对于Ⅰ-Ti₃C₂F₂和Ⅲ-Ti₃C₂F₂,电解液能够降低扩散势垒,提升充放电速度.Ⅰ-Ti₃C₂F₂和Ⅲ-Ti₃C₂F₂的OCV曲线整体下降平缓、开路电压高,是理想的储能材料.

关键词: 密度泛函理论, Ti₃C₂F₂/MoS₂异质结, 电池负极材料, 吸附能, 开路电压(OCV)

Abstract: The ion insertion positions provided by graphene for Na⁺ batteries are very limited, resulting in low electrical activity and capacities of the battery, which affects the charging and discharging behaviors. In order to search for a new kind of negative electrode material for Na⁺ batteries, three different adsorption sites of F-groups were constructed, namely the top of Ti1 (Ⅰ-Ti₃C₂F₂), the top of C (Ⅱ-Ti₃C₂F₂), and the top of Ti2 (Ⅲ-Ti₃C₂F₂). The stability and Na⁺ storage capacity of the three configurations were also calculated. The calculation results indicate that the F-functional group can reduce the formation energy, enhance structural stability, and increase the atomic layer spacing at the interface between the two heterojunctions, which is beneficial for the insertion and detachment of Na⁺. For Ti₃C₂ and three Ti₃C₂F₂ structures, the most stable adsorption sites for Na⁺ are at the top of Ti1 atom, S atom, and Ti2 atom, respectively. As the dielectric constant increases, the adsorption energy of Na⁺ also increases, especially for I-Ti₃C₂F₂ and Ⅲ-Ti₃C₂F₂.For Ⅰ-Ti₃C₂F₂ and Ⅲ-Ti₃C₂F₂, the diffusion barrier can be reduced due to the electrolyte, which is beneficial for rapid charging and discharging. The OCV curves for Ⅰ-Ti₃C₂F₂ and Ⅲ-Ti₃C₂F₂ show a gradual decline and a high open-circuit voltage, making them ideal candidates for energy storage materials.

Key words: density functional theory, Ti₃C₂F₂/MoS₂ heterojunction, battery negative electrode material, adsorption energy, open circuit voltage (OCV)

中图分类号:

O614.41

董明慧, 张燕, 申世英, 柳娜, 赵淑萍. F^－修饰电池负极材料Ti₃C₂/MoS₂及Na⁺的存储能力[J]. 兰州理工大学学报, 2025, 51(3): 64-72.

DONG Ming-hui, ZHAGN Yan, SHEN Shi-ying, LIU Na, ZHAO Shu-ping. Study on F^- modification and Na⁺ storage capacity of negative battery electrode material Ti₃C₂/MoS₂[J]. Journal of Lanzhou University of Technology, 2025, 51(3): 64-72.

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F^－修饰电池负极材料Ti₃C₂/MoS₂及Na⁺的存储能力

Study on F^- modification and Na⁺ storage capacity of negative battery electrode material Ti₃C₂/MoS₂

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