Abstract
Energy conversion and storage devices are triggering the ecological transition toward a sustainable economic and social development. In these technological devices, several constituent materials and their interfaces undergo charge/mass transport processes over different time/space scales, from local fast electron transfer to long-range slow ionic diffusion.Often, experimental techniques cannot dissect such processes at the nanoscale, which hinders a rational design of new devices with better performances. Thus, the application of computational modeling tools with atomistic resolution represents an ongoing revolution in materials design and device development.In this context, this contribution will display how cutting edge DFT-based approaches allow to unveil the charge transfer mechanisms in several different electrochemical environments: (i) at hybrid interfaces considering promising Cu-based molecular redox couples in dye sensitized solar cell photoanodes [1,2], (ii) at heterogeneous interface in last generation perovskite solar cells [3] and (iii) ion-electrode interfaces in the context of nanostructured electrodes in sodium-ion batteries [4,5,6].The results will provide new insights on the structure-property-functional relationships of different functional materials/interfaces and will pave the basis of new design principles for further improvements of the corresponding devices.[1] AB Muñoz-García, I Benesperi , G. Boschloo, JJ Concepcion, JH Delcamp, EA Gibson, GJ Meyer, M Pavone, H Pettersson, A Hagfeldt, M Freitag Dy e-sensitized Solar Cells strike back 2021 Chemical Society Reviews 50, 12450-12550[2] I Benesperi, H Michaels, T Edvinsson, M Pavone, MR Probert, P Waddel, AB Muñoz-García*, M Freitag Dynamic dimer copper coordination redox shuttles 2022 Chem 8, 439-449 (Cover Article)[3] A Pecoraro, A De Maria, P Delli Veneri, M Pavone, AB Muñoz-García* Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells 2020 Physical Chemistry Chemical Physics 22, 28401-28413[4] A Massaro, AB Muñoz-García, PP Prosini, C Gerbaldi, M Pavone Unveiling Oxygen Redox Activity in P2-Type NaxNi0.25Mn0.68O2 High-Energy Cathode for Na-Ion Batteries 2021 ACS Energy Letters 6, 2470-2480[5] A Massaro, A. Langella, AB Muñoz-García, M Pavone First-principles insights on anion redox activity in NaxFe1/8Ni1/8Mn3/4O2: Towards efficient high-energy cathodes for Na-ion batteries 2022 Journal of American Ceramic Society https://doi.org/10.1111/jace.18494[6] A Massaro, AB Muñoz-García, P Maddalena, F Bella, G Meligrana, C Gerbaldi, M Pavone First-principles study of Na insertion at TiO2 anatase surfaces: new hints for Na-ion battery design 2020 Nanoscale Advances 2, 2745-2751
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