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

- Adsorption of a Pt atom on polyaromatic hydrocarbons is investigated.
- The Pt-C charge transfer depends on the Pt-C bond lengths.
- Dispersion and relativistic contribution are crucial for Pt-C DFT calculations.
- SSB-D functional with ZORA is recommended for Pt/C calculations.