SizaMat 4: Poster presentation by Yanislav Danchovski

Solvent Effect on the Stability of Coordination Polymers Designed for Electrode Materials in Li-Ion Batteries

Yanislav Danchovski, Hristo Rasheev, Radostina Stoyanova, Alia Tadjer

Abstract: The implementation of coordination polymers could be a successful strategy for improvement of electrochemical properties of the electrode materials for Li-ion batteries. Earlier studies [1] have revealed that quinone-based coordination polymers of Ni(II) and Ni(IV) show relatively high redox potentials and remarkable capacity for storage of Li-ions due to the existence of multiple redox centres, since both the metal ions and the quinone ligands are involved in the redox reactions. The polymers remained structurally stable during the whole lithiation process.
The objective of the current study is to examine the structural stability of the modelled coordination polymers in the presence of a standard battery-electrolyte solvent – ethylene carbonate (EC). Solvent molecules were introduced around the repeating unit of the already designed coordination polymers and the geometry of the resulting structure was optimized in periodic boundary conditions with DFT. Next, the electrode potential was recalculated taking into account the solvation effect. The obtained results expectedly show insignificant decrease in the potential. More importantly, the ligands remain coordinated and EC does not affect the structural stability of the polymers. They remain structurally robust and electrochemically potent, which is an additional proof of their applicability as prospective electrode materials.

Reference: 1. Danchovski, Y.; Rasheev, H.; Stoyanova, R.; Tadjer, A. Molecular Engineering of Quinone-Based Nickel Complexes and Polymers for All-Organic Li-Ion Batteries. Molecules 2022, 27, 6805.
https://doi.org/10.3390/molecules27206805

Acknowledgements: The study is supported by the Bulgarian National Science Fund, Project CARiM/VIHREN, grant KP-06-DV-6/2019 and by Project D01-272/02.10.2020

The authors from CARiM’s Research Team are bolded.