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X-ray powder diffraction using a synchrotron light source reveals significantmodifications to both morphology and strain state in Palladium nanocubes afteroxidation. Short-range strain measured by the static component of theDebye-Waller coefficient is observed to be higher in the oxidizednanoparticles; while long-range strain related to the line broadening of thediffraction peaks is seen to decrease. Using multiscale modelling withclassical molecular dynamics and density functional theory, we connect thedecrease in long-range strain to the increased truncation of the oxidizednanocubes, while the higher short-range strain is shown to be due to surfacesoftening from oxygen adsorption. Different surface disorder on differentcrystallographic facets lead to opposing trends for oxygen activation on thedifferent exposed surfaces of the truncated nanoparticles.

Effect of oxygen adsorption and oxidation on the strain state of Pd nanocrystals