First-Principles Calculations of the Effect of γ-Alumina Surface Hydroxyl Structures on the Location and Dechlorination of a Platinum Precursor.

The interaction between Pt precursors and alumina support is an important step in synthesizing Pt/AlO catalysts, while an in-depth understanding of the interaction is still lacking. Herein, density functional theory (DFT) calculations were performed to simulate the coordination of HPtCl with different surface hydroxyl groups, revealing the influence of the γ-AlO surface hydroxyl structure on the position of the Pt precursor and the removal of Cl ligands. After drying, the interaction mechanism between [PtCl] and alumina support involves hydrogen bonds and van der Waals forces, which are the main driving forces for the structural transformation from [PtCl] coordinated with the surface hydroxyl group into the PtCl(OH) species (OH is the γ-AlO surface group).