First-Principles Study on Introducing Fluorine Doping and Sulfur Vacancy into MoS2 for Advanced Lithium Storage

IF 2.9 4区 工程技术 Q1 MULTIDISCIPLINARY SCIENCES Advanced Theory and Simulations Pub Date : 2025-02-13 DOI:10.1002/adts.202401101
Zhiling Xu, Yanbing Liao, Kaihui Lin, Jiayi Guan, Yuda Lin, Liting Qiu
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Abstract

MoS2, a potential anode material for lithium ion batteries (LIBs), boasts high specific capacity, a unique layered structure, and large interlayer spacing, but struggles with poor conductivity and volume effect. Starting from improving the intrinsic electronic conductivity of MoS2, this study innovatively introduces F-doping and sulfur vacancies into MoS2 crystals to form F-MoS2-x crystals, and investigates its structural features and LIBs applications through first-principle calculations. The rationality and stability of F-MoS2−x are calculated by phonon spectra. The density of states calculations reveals that F-doping and sulfur vacancies effectively alter MoS2's electronic state, reducing its intrinsic band-gap and confirming F-MoS2-x's superior electronic conductivity theoretically. They also significantly decrease lithium-ion diffusion resistance on F-MoS2-x's surface, potentially enabling high-rate performance. Besides, the calculation of adsorption energy and differential charge density reveals strong adsorption between F-MoS2-x and lithium ions, which favors long-term cycle stability. Notably, with each F-MoS2-x molecule storing up to 4.5 Li, corresponding to a theoretical capacity of 769 mAh g−1, higher than MoS2's 670 mAh g−1. This study provides a meaningful reference value for the modification of MoS2.

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Advanced Theory and Simulations
Advanced Theory and Simulations Multidisciplinary-Multidisciplinary
CiteScore
5.50
自引率
3.00%
发文量
221
期刊介绍: Advanced Theory and Simulations is an interdisciplinary, international, English-language journal that publishes high-quality scientific results focusing on the development and application of theoretical methods, modeling and simulation approaches in all natural science and medicine areas, including: materials, chemistry, condensed matter physics engineering, energy life science, biology, medicine atmospheric/environmental science, climate science planetary science, astronomy, cosmology method development, numerical methods, statistics
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