SKM 2023 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 6: Transport in Materials: Ion, Charge and Heat Transport
MM 6.1: Talk
Monday, March 27, 2023, 10:15–10:30, SCH A 118
Large-scale Atomistic and Quantum Mechanical Study of the Na+ Transport Mechanism in Sodium-ion Battery Electrolytes — •Amal Kanta Giri1 and Harald Oberhofer1,2 — 1University of Bayreuth — 2TU Munich
A steady increase of the greener and safer energy sources have led to a rise in the need for energy storage technologies. In the last three decades, the lithium ion batteries (LIBs) dominated the global market from small to large scale storage of the energy. Yet, the shortage of the lithium and its localized geographical distribution raises concerns. New charge carriers for batteries beyond the lithium such as Na, is viable alternative for safe and large-scale energy storage, mainly due to its large abundance and high electrochemical potential.
Here, to improve our understanding of the Na+ transport mechanism, aggregation, and electrolyte performance in sodium ion batteries, we perform a theoretical investigation using a combination of all-atoms molecular dynamics (MD) simulations based on the OPLS forcefield and density functional theory calculations (DFT). In this regard, we simulate NaPF6 salt in various organic electrolytes including ethylene carbonate (EC), propylene carbonate (PC), dimethoxyethane (DME), and dimethyl carbonate (DMC), and their binary mixtures at 320 K. Specifically, we focus on the conductivity, diffusivity and solvation of Na+ in the liquid electrolyte mediums. Furthermore, the solvation structure and the binding energy of ions in the electrolytes are thoroughly analyzed. We find the diffusivity of Na+ ions in the order DMC>DME>EC>PC, which follow the viscosity of the electrolytes.