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

Yang Hu1,2*, Vladyslav Turlo3,2*

1 Laboratory for Advanced Materials Processing, Empa - Swiss Federal Laboratories for Materials Science and Technology, Thun, Switzerland

2 National Centre for Computational Design and Discovery of Novel Materials MARVEL, Empa, Thun, Switzerland

3 Laboratory for Advanced Materials Processing, Empa - Swiss Federal Laboratories for Materials Science and Technology, CH-3603 Thun, Bern, Switzerland

* Corresponding authors emails: yang.hu@empa.ch, vladyslav.turlo@empa.ch
DOI10.24435/materialscloud:7d-ns [version v1]

Publication date: Mar 07, 2025

How to cite this record

Yang Hu, Vladyslav Turlo, Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in metal oxide nanoparticles, Materials Cloud Archive 2025.35 (2025), https://doi.org/10.24435/materialscloud:7d-ns

Description

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.

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Files

File name Size Description
mgo.zip
MD5md5:269eafe7c092a38b601a9c1671e9864f
14.4 MiB See README.txt for detailed data description
Readme.txt
MD5md5:1e45f7ce78fcff99d48669709936cde1
6.1 KiB README file

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (Preprint where the data is discussed)
Y. Hu, V. Turlo, ArXiv (2025)

Keywords

nanoparticles surface stress surface reconstruction XRD MARVEL/P1

Version history:

2025.35 (version v1) [This version] Mar 07, 2025 DOI10.24435/materialscloud:7d-ns