Hafnium trisulfide (HfS3), a member of the Group IVB transition metal trichalcogenide (TMTC) family, has garnered significant attention for its potential in lithium-ion battery (LIB) applications due to its tunable band gap, anisotropic conductivity, and high specific capacity. However, while numerous studies have focused on the synthesis and physicochemical properties of HfS3, its lithium-ion storage performance remains underexplored. In this work, we report the synthesis of HfS3 materials with a quasi-1D structure through a simple solid-state reaction and investigate their performance as anode materials for LIBs. Comprehensive electrochemical characterization was conducted using galvanostatic charge/discharge and cyclic voltammetry tests at various discharge depths, providing insights into the transition between intercalation and conversion reactions. The HfS3 electrodes exhibited a remarkable reversible capacity of 355 mAh g−1 after 100 cycles at a current density of 50 mA g−1, along with excellent rate capability of 99 mAh g−1 at the 20th cycle when cycled at 3000 mA g−1. Additionally, ex-situ structural analyses combined with first-principles calculations uncover the mechanistic origins of the electrochemical behavior, showing that Li intercalation induces anisotropic diffusion pathways, electronic-structure metallization, and stabilization of the quasi-one-dimensional framework. This work offers a fundamental understanding of the electrochemical properties of HfS3 and lays the foundation for the further exploration of Group IVB TMTCs in high-performance alkali-ion batteries.
Luxa et al. (Fri,) studied this question.