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Effect of oxygen adsorption and oxidation on the strain state of Pd nanocrystals
Applied Surface Science ( IF 6.7 ) Pub Date : 2021-03-01 , DOI: 10.1016/j.apsusc.2020.148508
Binayak Mukherjee , Alberto Flor , Paolo Scardi

X-ray powder diffraction using a synchrotron light source reveals significant modifications to both morphology and strain state in Palladium nanocubes after oxidation. Short-range strain measured by the static component of the Debye-Waller coefficient is observed to be higher in the oxidized nanoparticles; while long-range strain related to the line broadening of the diffraction peaks is seen to decrease. Using multiscale modelling with classical molecular dynamics and density functional theory, we connect the decrease in long-range strain to the increased truncation of the oxidized nanocubes, while the higher short-range strain is shown to be due to surface softening from oxygen adsorption. Different surface disorder on different crystallographic facets lead to opposing trends for oxygen activation on the different exposed surfaces of the truncated nanoparticles.

中文翻译:

氧吸附和氧化对钯纳米晶应变状态的影响

使用同步加速器光源的 X 射线粉末衍射揭示了氧化后钯纳米立方体的形态和应变状态的显着改变。观察到由德拜-沃勒系数的静态分量测量的短程应变在氧化纳米粒子中更高;而与衍射峰的谱线加宽相关的长程应变被视为减少。使用经典分子动力学和密度泛函理论的多尺度建模,我们将长程应变的减少与氧化纳米立方体的截断增加联系起来,而更高的短程应变被证明是由于氧吸附导致的表面软化。
更新日期:2021-03-01
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