Evaluation of the Electrochemical Stability, Interfacial Reaction, and Molecular Behavior of Ether-Functionalized Pyrrolidinium as Novel Electrolyte for Lithium Metal Battery by Quantum and Molecular Dynamics Simulations

•Providing a basis for the design and functionalization of potential ionic liquids using pyrrolidinium for lithium metal batteries.•Exploration of structural and electrochemical stability according to the presence of ether functional groups at the molecular level.•Analysis of dissociation mechanism between ionic liquid electrolyte and Li electrode using ab-initio molecular dynamics simulation and verification of interfacial stability through RDS exploration.•Proposed as a promising IL electrolyte for Li metal battery commercialization by confirming the diffusivity of [cation+], [anion-], and [Li+].