Abstract
Nowadays, density functional theory (DFT)-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniques can be put together to form a simple DFT-based throughput computational workflow for predicting physicochemical properties of room-temperature ionic liquids. The developed workflow has been used for screening a set of 48 ionic pairs and for analyzing the gathered data. The predicted relative electrochemical stabilities, ionic charges and dynamic properties of the investigated ionic liquids are discussed in the light of their potential practical applications.
Highlights
Over the past few decades, ionic liquids have been thoroughly investigated as potential solvents for electrochemical applications [1,2]
Density functional theory (DFT) computational methods are widely applied to calculate the electronic properties of ionic liquids on the case-by-case basis
Cheng et al screened 1400 organic molecules for use in non-aqueous redox-flow batteries [11]; they down-selected the candidates using DFT-based descriptors for redox potentials, solubility, and stability. In the latter, and some similar studies, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy was used as a descriptor for the redox potentials
Summary
Over the past few decades, ionic liquids have been thoroughly investigated as potential solvents for electrochemical applications [1,2]. The so-called high-throughput approach is applied to conduct screening of components of aqueous and organic solvent electrolytes in search for the best candidates for their practical applications [3,4,5,6,7,8,9], for example, in the so-called electrolyte genome project [10]. This approach has not yet been fully applied for screening ionic liquids. In the latter, and some similar studies, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy was used as a descriptor for the redox potentials
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