Work

Local Structure and Dynamics in Solvent‐Free Molten Salt Ca2+$\left(\text{Ca}\right)^{2 +}$‐Electrolytes

Year: 2025

Type: article

Abstract: Calcium batteries (CaBs) fundamentally offer a promise of sustainable high energy density storage. However, the development of functional CaB electrolytes remains a key challenge. Here, molecular simulations are used to investigate structural and dynamic properties of solvent‐free molten salt electrolytes (MSEs) containing and alkali cations (, , ), paired with either FSI or TFSI anions. Two equimolar MSEs, [Li, Na, K, Ca]FSI and [Li, Na, K, Ca] TFSI, are examined across a range of temperatures to better understand cation–anion interactions, coordination and local structure, and ion mobility, in particular with respect to . The interplay between cation charge density, anion structure, and thermal effects provides valuable insights into the MSEs’ macroscopic behavior. These insights inform the design of advanced electrolytes that enhance mobility, supporting the development of next‐generation CaBs.

Source: ChemPhysChem

DOI: 10.1002/cphc.202500090

Authors: Carolina Cruz, Patrik Johansson

Institutions: Chalmers University of Technology, Uppsala University, Centre National de la Recherche Scientifique, Alistore

Language: English

Topic: Molten salt chemistry and electrochemical processes

Subfield: Fluid Flow and Transfer Processes

Field: Chemical Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: hybrid

Estimated APC paid: $4,550