Quantum chemical investigation of the interaction of the Pt6 cluster with oxides of different nature
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The interaction of a Pt6 nanoparticle with different oxide supports, viz., γ-Al2O3, FAU and MFI zeolites, was investigated using the density functional theory. The interaction with the basic oxygen anions of the lattice and with hydroxyl groups of the support affects the electronic structure of the metal particles. The transfer of H atoms of the hydroxyl groups to the metal particle suppresses the Brönsted acidity of the support, and the activation energy of proton transfer decreases with an increase in the acidity of the support. The potential energy profiles were calculated for the transfer processes, and changes in the electronic structures and charge distribution of the supported particles were outlined. The H atom transfer results in positive charging by the metal particles, whereas the interaction with basic sites leads to the appearance of electron-enriched metal clusters.
Key wordsplatinum particles alumina zeolites FAU and MFI hydrogen spillover density functional theory
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