The combined use of computational screening and electrochemical characterization for the identification of new electrolyte components for supercapacitors

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The project proposes the use of an innovative strategy for the identification of new electrolyte components for electrochemical double layer capacitors (EDLCs), in which computational screening and electrochemical characterization are combined. In order to realize advanced EDLCs the introduction of new electrolyte components, solvents and salts, is strongly needed. To identify a new component experimentally is difficult and time consuming, especially when dealing with a completely new group of compounds. In order to avoid a time consuming 'trial and error' approach, the introduction of an effective 'virtual' (i.e. computer-based) screening method is therefore of great importance. Such a screening should allow for a fast prediction of the properties of a large number of compounds from many different classes, which in turn would enable the identification of the most promising candidates. Recent work showed that this innovative approach can be successfully used for the identification of new electrolyte components and, thus, it should be seen as a new and powerful tool for the development of advanced EDLCs. Nevertheless, further investigations are needed to optimize such a strategy and, also, to understand the chemical-physical and electrochemical properties of new solvents and new conducting salts suitable for the EDLC technology.