Toward New Solvents for EDLCs: From Computational
Screening to Electrochemical Validation
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Abstract
The development of innovative electrolytes
is a key aspect of improving
electrochemical double layer capacitors (EDLCs). New solvents, new
conducting salts as well as new ionic liquids need to be considered.
To avoid time-consuming “trial and error” experiments,
it is desirable to “rationalize” this search for new
materials. An important step in this direction is the systematic application
of computational screening approaches. Via the fast prediction of
the properties of a large number of compounds, for instance all reasonable
candidates within a given compound class, such approaches should allow
to identify of the most promising candidates for subsequent experiments.
In this work we consider the toy system of all reasonable nitrile
solvents up to 12 heavy atoms. To investigate if our recently proposed
computational screening strategy is a feasible tool for the purpose
of rationalizing the search for new EDLC electrolyte materials, we
correlatein the case of EDLCs for the first timecomputational
screening results with experimental findings. For this, experiments
are performed on those compounds for which experimental data is not
available from the literature. We find that our screening approach
is well suited to pick good candidates out of the set of all reasonable
nitriles, comprising almost 5000 compounds