Proceedings of MATSUS23 & Sustainable Technology Forum València (STECH23) (MATSUS23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.178
Publication date: 22nd December 2022
Controlling and mastering electrode/electrolyte interfaces is a central goal in energy storage applications to improve the performance, the lifetime and the safety of Metal-ion batteries. This implies understanding the microscopic mechanisms taking place at these interfaces during the battery operation. The large electric fields developing at these interfaces may alter the local properties of the solvent in the vicinity of the electrode surface. To account for the potential dependence of the interface reactivity, ab initio molecular dynamic simulations or classical MD with reactive force-fields should be the appropriate methods but are still far prohibitive for the complexity of these electrochemical interface. A Grand canonical DFT approach was then develop to elucidate the mechanisms at play in these complex system. The methodology was applied to several challenging issues of electrode/electrolyte interfaces to shed light on undesired phenomena such as electrolyte degradation/ageing or metal-dendrites growth. [1,2] The perspective of this work on the development of new electrolytes for post-Li technologies and/or on the functionalization of electrode surfaces will be discussed. [3,4]
[1]
[2] A. Hagopian et al. Energy Environ. Sci., 2020, 13, 5186-5197
[3]
[4] L. H. B. Nguyen et al. Phys. Chem. Chem. Phys. 2022 Accepted
This research work has been funded by the European FET-Open project VIDICAT (Grant Agreement: 829145), the French National Research Agency (STORE-EX Labex project ANR-10LABX-76-01) and Campus France (MAGINTER project).
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