Dataset of 80,000 solvated joint-DFT free energies for ORR on spinel-oxide (100) and (111) facets

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:ka-8a
Related Identifier https://github.com/ColinBundschu/spinel-orr
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:84-q2
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2651
Provenance
Creator Bundschu, Colin
Publisher Materials Cloud
Contributor Bundschu, Colin
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/markdown
Discipline Materials Science and Engineering