Boron based podand molecule as an anion receptor additive in Li-ion battery electrolytes: A combined density functional theory and molecular dynamics study

Abstract

This article explores the potential of boron based molecules as electrolyte additives in lithium ion batteries (LIBs) to increase conductivity and solid electrolyte interface formation. Specifically, a new class of B-based podand molecule is introduced as an anion receptor additive in LIB electrolytes. The efficacy of this novel additive is studied using Density functional theory (DFT) and atomistic molecular dynamics (MD) simulation, and its performance is compared to a commonly used B-based additive, TPF, in different solvent environments. Results show that the designed additive is more efficient in binding PF6- ion, promoting the diffusion of Li+ and lowering viscosity under various conditions. Some calculated properties are validated with existing experimental data. This research holds promise for the development of more efficient and effective energy storage solutions.