Stability of Pt ₁₀ Sn ₃ Clusters Supported on γ‐Al ₂ O ₃ in Oxidizing Environment: a DFT Comparison of Alloying and Size Effects

The understanding of the structure and properties γ-Al2O3 supported platinum-tin catalysts in oxidizing conditions is prominent importance for many catalytic reactions. By using density functional theory calculations ab initio molecular dynamics simulations, we identify adsorption sites oxygen atoms on a Pt10Sn3/γ-Al2O3(100) cluster model analyze its reconstruction electronic charge redistribution. A strengthening O found with respect to Pt3Sn(111) surface, due key role Al−Pt interfacial at low coverage, ductility metastability cluster. Moreover, ( , T) thermodynamic phase diagrams show only minor differences between Pt10Sn3 Pt13 clusters. Both clusters are much more oxidized than their homologous Pt surfaces, contents may exceed 1 ML. This suggests stronger size effect an alloying oxidation metallic PtSn nanoparticles small size.