Abstract
We present a systematic study using density functional theory (DFT) with the generalized gradient approximation (GGA) method to understand the adsorption and migration of Pt atoms on the γ-Al2O3(001) surface. Energetically the most favorable adsorption sites were identified and all these adsorption configurations were found to show substantial structural relaxation. Our calculated adsorption and energy barrier of migration results indicate that the Pt clusters can be stably anchored onto the surface. A significantly higher adsorption energy at the O site is largely attributed to the fact that charge transfer from Pt to O atoms results in positively charged Pt atoms. The repulsion between Pt and Al atoms leads to much weaker bonds. The calculated average adsorption energies were found to be size and shape dependent and in general decrease as the number of Pt atoms increases. The highest energy barrier for Pt atom migration on the γ-Al2O3(001) surface is about 0.51 eV. The formation of a metal cluster would be strongly preferred upon high Pt atom loading. Consequently, the evolution of Pt atoms on the γ-Al2O3(001) surface is unlikely to be smooth and agglomeration can occur under certain conditions.
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