Speaker
Description
Lithium-air batteries are a promising solution for future energy storage due to their high energy density and environmental friendliness. However, their performance is limited by slow reaction kinetics at the cathode, particularly the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Noble metals such as palladium (Pd), iridium (Ir), and osmium (Os) can enhance these reactions owing to their excellent catalytic and electrical properties. In this study, Density Functional Theory (DFT) was employed to investigate the properties of these metals and evaluate their catalytic activity in lithium-air batteries. The electronic density of states (DOS) revealed that all three metals exhibit metallic character, with strong contributions from d-electrons near the Fermi level, which enhances electrical conductivity. The calculated elastic constants confirmed that the metals are mechanically stable. Palladium showed results in close agreement with experimental values, while Ir and Os[SS1.1] were found to be comparatively stiffer materials. Surface models were constructed for three low Miller index planes, (001), (011), and (111), using the METADISE code. The surface energies of the relaxed structures were calculated and used to generate Wulff shapes, providing insight into the most stable surface morphologies. Overall, this study provides valuable insights that can contribute to the development of more efficient lithium-air batteries.
| Apply for student award at which level: | Honours |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |