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. (C) 2013 Elsevier B. V. All rights reserved.