Analysis of charge/discharge mechanism of Fe-containing Li 2 S positive electrode material and its visualization by computational simulation

Key Points

• The study aims to explore the structural and operational dynamics of the Fe-containing Li2S electrode material during charge and discharge processes.
• Utilized X-ray scattering techniques to scrutinize structural changes.
• Applied X-ray absorption spectroscopy to analyze electronic states.
• Conducted conventional X-ray diffraction (XRD) measurements to determine crystalline properties.
• Li8FeS5 demonstrates a low-crystalline structure affecting its electrochemical performance.
• Charge and discharge mechanisms are influenced by the Fe content in lithium sulfide composites.
• Computational simulations provide insights into the behavior of the material under electrochemical cycling.