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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 2: Materials for Energy Storage
KFM 2.1: Talk
Tuesday, September 28, 2021, 11:15–11:30, H5
Self-assembled monolayers of para-aminobenzoic acid on V2O5 - a theoretical and experimental study — •Fabian Dietrich1, Juan Fernandez2, Eduardo Cisternas1, and Marcos Flores2 — 1Universidad de La Frontera, Temuco, Chile — 2Universidad de Chile, Santiago, Chile
Lithium ion batteries (LIB) can contribute to environment-friendly energy supply due to the storage for renewable energies. As important part of their characteristics, the number of charge/discharge cycles and the capacity after several cycling processes strongly depend on the electro-chemical reactions taking place on the surface of the electrodes, e.g. building the so called solid-electrolyte interface (SEI). To control the formation of the SEI, the surface can be functionalized with organic molecules, building a self-assembled monolayer (SAM).
We investigated the assembling of para-aminobenzoic acid (pABA) on V2O5, a potential cathode material for LIB, in a collaborative experimental (XPS) and theoretical study. The simulations using Density Functional Theory with dispersion corrections include several configurations letting different sides of the pABA interact with the V2O5 surface. We found out that for low concentrations, the molecules prefer a lying-down configuration, while for higher concentrations they are in an up-standing configuration building a more organized SAM. From the comparison with the experimental data, a high coverage of the surface with pABA can be concluded. Hence, we infer the existence of the up-standing configuration and also the building of a well-ordered SAM.