Modeling manganese lithium borate-based glass using a combination of X-ray absorption spectroscopy and computer simulations

Abstract

This work presents a comprehensive study on the structural analysis of manganese lithium borate-based glass, which is of significant interest in energy storage device technology. The glass, denoted as xMnO2-(1-x)(Li2O–2B2O3), with varying MnO2 compositions (x = 0.2, 0.25, and 0.3), was thoroughly investigated through a combination of X-ray Absorption Spectroscopy (XAS), Molecular Dynamics (MD) simulations, and Reverse Monte Carlo (RMC) refinement to delve into its atomic-level structure. Insights into the coordination environments were obtained from XAS results, while MD simulations revealed the structural characteristics and dynamics. RMC refinement facilitated the creation of realistic glass structures by fitting experimental constraints, establishing a solid foundation for simulated structures validated against experimental findings. This study also determined an optimal Mn2+/Mn3+ ratio of 60:40, which is instrumental in enhancing the electrochemical performance of the material, thereby contributing to a better understanding of the structural and electronic properties of the manganese lithium borate-based glass. These findings have significant implications for energy storage applications and offer directions for further studies on this interesting glass system.