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

2025/03/06 by Yang Hu, Hu, Yang, Vladyslav Turlo +1
Materials Science · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Magnesium Oxide Properties and Applications #Materials Science (cond-mat.mtrl-sci) #Nanoporous metals and alloys

paper · pdf · doi:10.48550/arxiv.2503.04254

openalex publication_date 2025/03/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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.

Related

• Hydroxylated MgO (111) reconstructions: why the case for clean surfaces does not hold water
• Uncovering the origin of interface stress enhancement and compressive-to-tensile stress transition in immiscible nanomultilayers
• Atomic Level Strain Induced by Static and Dynamic Oxygen Vacancies on Reducible Oxide Surfaces
• Deal-Grove Oxidation and Nanoparticle Adhesion - an AFM Study
• Role of liquid water distribution in MgO hydroxylation