Work

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

Year: 2025

Type: article

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.

Source: Advanced Theory and Simulations

DOI: 10.1002/adts.202401101

Authors: Zhiling Xu, Yanbing Liao, Kaihui Lin, Jiayi Guan, Yuda Lin, Liting Qiu

Institution: Putian University

Language: English

Topic: Advancements in Battery Materials

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: bronze

Funders: Department of Education, Fujian Province, Putian University