Speaker
Description
The transition toward cleaner energy systems has intensified interest in advanced storage technologies such as zinc-air batteries (ZABs). Although ZABs offer high energy density and cost effectiveness, their performance is limited by sluggish air cathode kinetics. In this study, density functional theory (DFT) is used to investigate the adsorption behaviour and charge transfer characteristics of a Zn adatom on the (011) surfaces of MnO₂, TiO₂, and VO₂. MnO₂ exhibits the most negative Zn adsorption energies, indicating stronger interfacial bonding driven by the higher oxidation state and electron affinity of Mn. Bader charge analysis shows that Zn consistently donates electrons to surface oxygen and transition metal sites across all oxides. Structural relaxations reveal distinct Zn-O bonding environments, reflecting the unique electronic structures and coordination tendencies of each MO₂ surface. These insights offer a deeper understanding of Zn-surface interactions relevant to improving the catalytic and cycling performance of zinc-air batteries.
| Apply for student award at which level: | PhD |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |