Published April 30, 2025 | Version v1
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Dataset of 80,000 solvated joint-DFT free energies for ORR on spinel-oxide (100) and (111) facets

Creators

  • 1. School of Applied and Engineering Physics, Cornell University, Ithaca, NY, 14853, United States

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Description

Earth-abundant spinel oxides are promising alkaline oxygen-reduction catalysts, yet mechanistic models still invoke a vacuum-DFT associative *OOH/*OO route. Here we combine >80,000 fully solvated joint-DFT calculations to map oxygen-reduction energetics across 442 Al-, Co-, Cr-, Fe-, Ga-, Mn-, Ni- and Zn-containing spinels on the (100) and (111) facets. Associative intermediates are >0.5 eV less stable than *OH/H states, revealing a four-step dissociative cycle in which surface-hydrogen passivation shuttles protons. These results establish solvated high-throughput DFT as a predictive lens on the kinetic oxygen-reduction limit of spinel oxides.

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References

Software
C. R. Bundschu, spinel-orr, GitHub repository