Speaker
Description
Lithium-ion batteries (LIBs) currently dominate the rechargeable battery market, yet they face inherent limitations including low energy density (100-200 Wh/kg), high production costs, supply chain vulnerabilities, and safety concerns arising from flammable lithium and organic electrolytes. Metal-air batteries (MABs) have emerged as a high-capacity alternative, offering theoretical energy densities between 400 and 1700 Wh/kg. Among these, the Fe-air battery (764 Wh/kg) is particularly attractive due to its low cost, environmental friendliness, and reduced susceptibility to dendrite formation compared to zinc-air systems, thereby enabling improved operational safety and longer cycle life. However, Fe-air batteries face challenges such as poor rate capability, limited cycling stability, and side reactions that degrade performance. The use of manganese-based catalysts in the air cathode has shown potential in improving electrochemical activity and stabilizing discharge products. In this study, density functional theory (DFT) was employed to investigate the surface properties of Mn3O4 (001), (010), and (100) facets. Surface optimization revealed that the (001) facet is the most stable, with the lowest surface energy (0.35362 J/m²), followed by (100) (0.45739 J/m²), while (010) is the least stable (0.46972 J/m²). Based on these findings, Fe3O4 nanocluster adsorption was modelled on the most stable (001) surface and three configurations were formed (O-A, O-B, and O-C). The nanocluster was positioned on the most isolated Mn atom on the surface and evaluated across the three configurations to determine the most favourable oxygen binding orientation. The O-A configuration was found to be the most stable, with an adsorption energy of -5.40419 eV.
Keywords: Metal-air batteries, Energy density, Surface energy, Adsorption energy.
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |