Abstract
We have studied the effects of γ-Al2O3(110) support on the morphology and electronic structure of clean and H-covered Pt nanoparticles (NPs) containing 22 and 44 atoms (Pt22 and Pt44) using density functional theory (DFT)-based calculations. We find that the morphology of Pt22 changes from three-dimensional (3D), when free-standing, to a biplanar shape on pristine γ-Al2O3(110) and back to 3D, if hydroxyl coverage on γ-Al2O3(110) is greater than 0.325 ML. Morphological change of Pt NPs is governed by cohesive Pt–Pt interaction at high hydroxyl coverage and by adhesive Pt–support interaction at low hydroxyl coverage. However, such morphology change does not occur for Pt44, indicating that such transition only happens for smaller Pt NPs. Not surprisingly, the electronic structure of the Pt NPs is sensitive to both the presence of the support and to the extent to which it is hydroxylated. A competing effect also comes from adsorbed hydrogen atoms on the surface of Pt NPs. However, with increasing temperature ...
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