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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
2025, 51 (3):
64-72.
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.
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