Adsorption of a single Pt atom on polyaromatic hydrocarbons from first-principle calculations

Adsorption of a single Pt atom on polyaromatic hydrocarbons has been investigated systematically using density functional theory calculations. The bond length between the Pt and the nearest C atom increases with the coordination of the Pt atom and the Pt charge increases with shorter Pt–C bond distances, indicating that the catalytic activity of the Pt atom can be tuned by modifying its chemical bonding. A computational approach in line with the SSB-D functional, with the ZORA model for relativistic effects and basis sets like TZ2P or QZ4P is required for accurate results for the Pt/C interaction.