| Summary: | Solar-to-electricity energy conversion and large scale electricity storage technologies are key to achieve a sustainable development of society. For energy conversion, photoelectrochemical solar cells were proposed as an economic alternative to the conventional Si-based technology. For energy storage, metal-ion batteries are a very promising technology. Titania (TiO2) based anodes are widely used in photoelectrochemical cells and have recently emerged as safe, high-rate anodes for metal-ion batteries. In both applications, titania interacts with electrolyte species: molecules and metal ions. Details of this interaction determine the performance of the electrode in both technologies, but no unified theoretical description exists, e.g., there is no systematic description of the effects of Li, Na insertion into TiO2 on solar cell performance (while it is widely studied in battery research) and no description of effects of surface adsorbents on the performance of battery anodes (while they are widely studied in solar cell research). In fact, there is no systematic description of interactions of electrolyte species with TiO2 of different phases and morphologies. We propose a computation-focused study that will bridge the two fields that have heretofore largely been developing in parallel and will identify improved anode materials for both photoelectrochemical solar cells and metal-ion batteries.
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