Speaker
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ABSTRACT
Currently, rising electric energy demand and depleting raw materials are increasing day by day, calling for alternative, clean energy storage equipment. Lithium–air batteries are considered among the most promising energy storage technologies due to their exceptionally high energy density (1086 Wh/kg) and large specific capacity (3842 mAh/g). However, they face a key practical limitation due to the formation of unstable discharge products (LiO₂, Li₂O, and LiO), which contribute to battery degradation. Cobalt oxide (Co₃O₄) is regarded as an efficient electrocatalyst for lithium–air batteries due to the presence of mixed Co²⁺ and Co³⁺ oxidation states, which help lower the overpotential and markedly enhance the cycling performance of Li–O₂ batteries. However, the catalytic behaviour of Co3O4 remains poorly understood; hence, we employ computational modelling based on density functional theory (DFT) to explore the redox properties of the Co3O4 (001) surface in Li-air battery applications. The results indicated that adsorbing oxygen on the Co3O4 (001) surface stabilises the surface, while removing oxygen destabilises it. Furthermore, work function (Φ) was found to correlate positively with oxygen coverage; however, oxygen removal yielded only a marginal increase in the work function. These results will help understand the catalytic mechanisms of Co3O4 in the Li-air battery application.
Keywords: Li-air batteries, Co3O4 electrocatalyst, DFT, Redox reaction
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |