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

该项目提出使用一种创新的策略来识别用于电化学双电层电容器(EDLC)的新的电解液成分，其中结合了计算筛选和电化学表征。为了实现先进的EDLC，迫切需要引入新的电解液成分、溶剂和盐。在实验上鉴定一种新的成分是困难和耗时的，特别是在处理一组全新的化合物时。因此，为了避免耗时的“试错”方法，引入一种有效的“虚拟”(即基于计算机的)筛查方法是非常重要的。这样的筛选应该能够快速预测来自许多不同类别的大量化合物的性质，这反过来又能够确定最有希望的候选者。最近的工作表明，这种创新的方法可以成功地用于识别新的电解液成分，因此，它应该被视为开发先进的EDLC的一个新的强有力的工具。然而，还需要进一步的研究来优化这一策略，并了解适用于EDLC技术的新溶剂和新导电盐的化学物理和电化学性质。

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.