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Molecular-level heterogeneity in deep eutectic electrolytes
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DOI：10.1039/D5CP01828E.png)
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Abstract
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Deep eutectic electrolytes (DEEs) have in recent years gained momentum as prospective compounds for next-generation (lithium) batteries. Yet; the connection between molecular-level properties and macroscopic performance of DEEs is poorly understood. We have here; by molecular dynamics simulations; studied in detail a few simple DEEs created using the hydrogen bond (HB) donor N-methyl-acetamide (NMA) and one of three different common lithium salts: LiBF4; LiDFOB; and LiBOB; all in a 1 : 4 molar ratio composition. By altered anion size and symmetry; we observe varying molecular-level heterogeneity (MLH); reflecting differences in local structure and coordination as well as dynamic disorder; and especially the heterogeneity of the HB network. The HB network becomes more localized the more asymmetric and larger the anion is; which also affects the ion-pairing and aggregation of the DEEs. From a dynamic point of view; DEEs with larger MLH show slower ion self-diffusion; due to steric hindrances caused by the larger anions and the localized HB network. Overall; both the MLH and the HB network; inherent properties of DEEs; must be properly balanced to allow for adequate ion transport.
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