Sodium-Ion Batteries: Investigating the Solvation Behavior of Sodium Ion in Nonaqueous Organic Electrolytes

The ability to store transiently and redeliver high energy and high-power electric energy in the modern batteries is an essential component of today’s hybrid electric devices [۱]. Though, advance battery technology is primarily based on lithium-ion technology, it faces real challenges in terms of availability and cost [۲]. Moreover, given the current demand for lithium is estimated that resources based on lithium raw materials, namely lithium carbonate, will only last for less than ۱۰۰ years. Anticipating such scenarios, we need to develop non-lithium alternative technologies. Since ۱۹۸۵, when the high-temperature Na/S∥Na/NiCl۲ zebra sodium developed successfully using a Na+-β-alumina ceramic electrolyte, sodium-ion-based technology has become a pioneer in "beyond lithium" technology [۳]. Hence, systematic research is needed to select the optimal electrolyte for Na-ion batteries [۴].In this work, we perform detailed electronic structure calculations to better understand the evolving landscape of ion-electrolyte compatibility. We present an electronic and quantum-level interaction that complements previous integrated experimental approaches to molecular dynamics, enables effective screening protocols for electrolyte optimization, and supports rational design. We limit our focus to understanding trends in solvation behavior of Na+ ions with carbonates (the optimal clusters obtained from molecular dynamics simulations of sodium ion with various carbonates) and the associated charge distribution flow based on nonreactive model chemistries. Of particular interest is determining the quantum mechanical properties such as binding energies, relative HOMO−LUMO energy band gap, amount and direction of charge transfer, and charge redistribution upon interaction of the sodium ion with the various electrolytes.

کلیدواژه ها:

Nonaqueous organic electrolytes ، Sodium-ion solvation ، DFT ، Molecular dynamics simulations