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A precise understanding of solvation is essential for rational search and design of electrolytes that can meet performance demands in Li-ion and beyond Li-ion batteries. In the context of Li-O$_2$ batteries, ion pairing is decisive in determining battery capacity via the solution mediated discharge mechanism without compromising heavily on electrolyte stability. We argue that models based on coordination numbers of the counterion in the first solvation shell are inadequate at describing the extent of ion pairing, especially at higher salt concentrations, and are often not consistent with experimental observations. In this study, we use classical molecular dynamics simulations for several salt anions (NO$_3^-$, BF$_4^-$, CF$_3$SO$_3^-$, (CF$_3$SO$_2$)$_2$N$^-$) and nonaqueous solvent (DMSO, DME, ACN, THF, DMA) combinations to improve the understanding of ion paring with the help of a new metric of ion-pairing. We proposed a metric that defines the degree of clustering of a cation by its counterions and solvent molecules on a continuous scale, the limits if which are based on a simple and intuitive condition of charge neutrality. Using these metrics, we identify the extent of ion pairing in good agreement with experimental solvation phase diagrams and further discuss its usefulness in understanding commonly employed measures of salt and solvent donicity such as the Gutmann donor number.
Using a new class of (BH4)- substituted argyrodite Li6PS5Z0.83(BH4)0.17, (Z = Cl, I) solid electrolyte, Li-metal solid-state batteries operating at room temperature have been developed. The cells were made by combining the modified argyrodite with an
Among the beyond Li-ion battery chemistries, nonaqueous Li-O$_2$ batteries have the highest theoretical specific energy and as a result have attracted significant research attention over the past decade. A critical scientific challenge facing nonaque
We present a DFT study utilizing the Hubbard U correction to probe structural and magnetic disorder in $mathrm{NaO_{2}}$, primary discharge product of Na-O$_2$ batteries. We show that $mathrm{NaO_{2}}$ exhibits a large degree of rotational and magnet
A new class of high-performance pyrrolidinium cation based ionanofluid electrolytes with higher lithium salt concentration are developed. The electrolytes are formed by dispersing imidazolium ionic liquid functionalized TiO2 nanoparticles in low cond
Aqueous zinc-air batteries (ZABs) are a low-cost, safe, and sustainable technology for stationary energy storage. ZABs with pH-buffered near-neutral electrolytes have the potential for longer lifetime compared to traditional alkaline ZABs due to the