Effects of Li reduction on the surface of organic electrodes
Ilia Kichev, Alia Tadjer, Radostina Stoyanova
Abstract: Organic electrode materials present a promising alternative to the traditional Li-ion battery electrodes, offering renewability and cost reduction. Despite these advantages, the commercialisation of organic electrode batteries is still forthcoming, primarily due to the inherent material limitations [1].
Understanding the effects of surface reduction on the overall properties of organic electrodes is crucial [2]. The insights gained from computer simulations of novel materials play a pivotal role in the efficient material design. However, simulating such large-scale systems poses significant challenges rendering first principles approaches usually impractical. Yet, the utilization of linear-scaling Density Functional Theory (DFT) codes emerges as a valuable tool. This approach enables the simulation of large systems without the cubic increase in calculation time, thereby facilitating the exploration of complex organic electrode materials. The current research leverages the ONETEP [3] code to simulate a system comprising 900 atoms, consisting of four layers of benzoquinone (201¯) surfaces in periodic boundary conditions (PBC).
The primary objective of this study is to explore the structural modifications induced by Li reduction in quinones and the ensuing changes in local properties.
1. Wang, Q. et al. “Designing Organic Material Electrodes for Lithium-Ion Batteries: Progress, Challenges, and Perspectives.” Electrochemical Energy Reviews 7, no. 1 (2024): 15.
2. Zhao, X. et al. “Impact of surface structure on SEI for carbon materials in alkali ion batteries: a review.” Batteries 9, no. 4 (2023): 226.
3. Prentice, J. et al. “The ONETEP linear-scaling density functional theory program.” The Journal of chemical physics 152, no. 17 (2020)
Acknowledgement: The study is supported by Project CARiM/Vihren, grant KP-06-DV-6/2019.
The authors from CARiM’s Research Team are bolded.
VIHREN-CARiM 2019 