Elucidating Li⁺‐Ion Interactions with Ethylene Carbonate: Insights from Vibrational Infrared Spectroscopy, Electron Affinity Analysis, and Charge Dynamics to Enhance Lithium‐Ion Battery Performance

Abstract

Lithium‐ion batteries have many advantages in terms of safety and functionality compared to other batteries, which contain toxic heavy metals such as lead, nickel, cadmium, and mercury that are harmful to the environment and pose human health hazards. Herein, molecular dynamics simulations are employed to examine the chemical properties of Li+ when interacting with solid electrolytes, specifically solid electrolytes ethylene carbonate (EC). The coordination number of Li+ in this context is determined to be equal to 4 (n = 4). The distinctive characteristics of the absorption of lithium atoms (Li‐atoms) by EC in its equilibrium solvent state and as part of a complex Li+ cluster are also investigated. Vibration spectral analysis is employed to confirm one distinct Li atom with EC. This investigation reveals a noteworthy trend where the interconnection number of EC solvents experiences a distinct increase in direct correlation with a reduction in minimization energy and charge states of Li+ ion. Primarily investigation focuses on optimizing the energy associated with electron affinity and charge of ions in the context of EC solvent. This study exclusively supports the observation of three coordination states of EC calculated in the presence of Li+ (n = 1–4) and B represents the coordination number of the organic solvent ethylene