MetMat 2022: Poster presentation by Yanislav Danchovski

Coordination Polymers as Electrode Materials for Li-Ion Batteries

Yanislav Danchovski *, Hristo Rasheev *, Radostina Stoyanova * and Alia Tadjer *

Abstract: Traditionally, the electrodes in commercial Li-ion batteries are of inorganic origin containing mainly transition metals oxides but the application of organic materials as electrodes for Li-ion batteries has recently been extensively investigated due to numerous advantages and opportunities for performance improvement they allow. Among the advantages are: ease of synthesis, tunable structure, low weight, computational simplicity, properties predictivity, etc. Combination of transition metals with organic components could potentially exhibit even better efficiency – both the metal ion and the ligands would be electrochemically active and thus increasing the number of redox centers.
The objective of the current study is to model and predict the electrochemical properties of coordination polymers consisting of Ni-ions in different oxidation states and quinone ligands with various substituents. Different structural and electronic parameters are thoroughly examined in periodic boundary conditions and the main tendencies of the Li-insertion are outlined. The electrode potential is calculated for each step of the consecutive Li reduction of the materials. Promising results for the electrode potential and capacity of the polymers are obtained. They can be successfully implemented as electrode materials in Li-ion batteries and can serve as a good alternative to the traditional electrodes. The polymers show structural stability and due to their low dimensionality they can be layered on a conductive support in order to provide multiple redox sites on a small area. The combination of organic and inorganic components proves to be a successful strategy for the design of advanced materials for energy storage and conversion.

The authors from CARiM’s Research Team are noted with *

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