| Issue |
MATEC Web Conf.
Volume 417, 2025
2025 RAPDASA-RobMech-PRASA-AMI Conference: Bridging the Gap between Industry & Academia - The 26th Annual International RAPDASA Conference, joined by RobMech, PRASA and AMI, co-hosted by CSIR and Tshwane University of Technology, Pretoria
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| Article Number | 06003 | |
| Number of page(s) | 8 | |
| Section | Computational & Data-driven Modelling | |
| DOI | https://doi.org/10.1051/matecconf/202541706003 | |
| Published online | 25 November 2025 | |
Co3O4 surface studies and adsorption of Li2O2 nanocluster
Materials Modelling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa
* Corresponding author: pabalelopabi1@gmail.com
Lithium-air batteries are one of the most promising energy storages, characterized by their high energy density and substantial specific capacity. However, their performance is affected by high charging over potential and poor cycling stability. The density functional theory (DFT) is employed to investigate Co3O4 as a catalyst for Li-air batteries in a quest to mitigate their limitations. The surface energies indicated that Co-terminated surface was the most stable with a surface energy of 0.120 eV/Å. The nanocluster favours to bridge across the cobalt A and B which gave the highest adsorption energy of Eads = -4.147 eV with the transfer charge of 0.027 e-.
© The Authors, published by EDP Sciences, 2025
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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