Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in metal oxide nanoparticles
Fuente:
arXiv
Guardado en:
| Autores principales: | , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866910861466009600 |
|---|---|
| author | Hu, Yang Turlo, Vladyslav |
| author_facet | Hu, Yang Turlo, Vladyslav |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_04254 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in metal oxide nanoparticles Hu, Yang Turlo, Vladyslav Materials Science Computational Physics 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. |
| title | Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in metal oxide nanoparticles |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2503.04254 |