Journal Article

Fulgide Derivatives as Photo‐Switchable Coatings for Cathodes of Lithium Ion Batteries – A DFT Study

Cisternas, Eduardo, Dietrich, Fabian

2024

Overview

Photo‐switchable coatings for lithium ion batteries (LIB) can offer the possibility to control the diffusion processes from the electrode materials to the electrolyte and thus, for example, reducing the energy loss in the fully charged state. Fulgide derivatives, as known photo‐switches, are investigated concerning their use as coating for vanadium pentoxide, a potential cathode material for LIB. With the help of Density Functional Theory calculations, two fulgide derivatives are characterized with respect to their photophysics, their aggregation behaviour on the cathode material and the ability to form self‐assembled monolayers (SAM). Furthermore, the two states of the photo‐switchable coating are tested with respect to lithium diffusion from the cathode material, passing the SAM and entering the electrolyte. We found a difference for the energy barriers depending on the state of the photo‐switch, preferring its closed form. This behaviour can be used to prevent the loss of charge in batteries of portable devices. Photo‐switchable coatings for electrodes of lithium‐ion batteries offer a potential method for externally controlling diffusion processes. Fulgide derivatives, in the form of self‐assembled monolayers on vanadium pentoxide, are studied using density functional theory simulations to investigate the influence of the state of the photo‐switch on the diffusion barriers of lithium ions, revealing a significant difference.

• Publisher: John Wiley and Sons Inc
• Subject: DFT Simulations / Lithium-Ion Batteries / Lithium-Ion Diffusion / Photo-Switches / Smart Surfaces