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Updated: Aug 9, 2026

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
Published on: November 11, 2013
Computational study on two-dimensional transition metal borides for enhanced lithium-sulfur battery performance:
Kaichuang Fei1, Qiu He2, Mingwei Wu3
1International School of Material Science and Engineering, Wuhan University of Technology, Wuhan 430070, China.
Abstract:
The controlled modulation of surface functional groups, in conjunction with the intrinsic structural characteristics of MXene materials, shows great potential in alleviating the shuttle effect and improving the sluggish reaction kinetics in lithium-sulfur batteries (LSBs). This study delves into the impact of surface functional groups (T = O, S, F, and Cl) on V2B2 MBene concerning sulfur immobilization and kinetic catalytic properties through meticulous first-principles calculations. The results reveal that the establishment of T-Li bonds within V2B2T2 (T = O, S, F, and Cl) enhances the adsorption of lithium polysulfides (LiPSs). Moreover, the robust interactions between the T_p and V_d orbitals play a pivotal role in strengthening the T-V bond and reducing the energy barrier for Li2S decomposition. Comparative analyses underscore the outstanding performance of V2B2O2, showcasing a moderate adsorption strength for LiPSs, remarkable electrocatalytic activity for Li2S decomposition (with an energy barrier of 0.42 eV), and a low Li2S diffusion barrier (0.16 eV). These attributes facilitate effective anchoring and expedite reaction kinetics for LiPSs. Furthermore, the influences of solvation and temperature were found to have substantial impacts on the anchoring capability of V2B2T2 except for V2B2O2. This study establishes a critical theoretical framework and serves as a valuable reference for advancing MBene materials as cathodes for LSBs.
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