Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in metal oxide nanoparticles

Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural network interatomic potential for MgO, we prove that water adsorption induces surface hydroxylation, shifting facets from {100} to {110} to {111} and switching the average surface stress from positive to negative. Predicted lattice strains versus nanoparticle size agree well with experiments, clarifying experimental correlations. The new framework informs broad applications in catalysis, sensors, batteries, and biomedicine.

Identifier
Source https://archive.materialscloud.org/record/2025.35
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2583
Provenance
Creator Hu, Yang; Turlo, Vladyslav
Publisher Materials Cloud
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 Dataset
Discipline Materials Science and Engineering