Theoretical study of propene adsorbed on sulphated Pt(1 1 1)

The formation of an alkyl–sulphate complex on Pt(1 1 1) surfaces has been studied by means of periodic DFT calculations. This molecule was proposed to play an important role in the oxidation process of propene on sulphated Pt surfaces. A structure is proposed for this species and it is demonstrated that the propene fragment is highly activated. The simulated infrared spectrum shows two features (1047 and 1078 cm−1) that, combined with the splitting of some bands of the sulphate unit, can be used as a fingerprint to identify the presence of the complex on the surface. The existence of an oxymetallacycle intermediate in the further oxidation process is also proposed.