Ab initio molecular dynamics simulations of the O2/Pt(1 1 1) interaction

• Ab initio molecular dynamics simulations based on density functional theory calculations have been performed.
• Sticking probabilities of O2/Pt(1 1 1) have been determined.
• Energy dissipation into the bulk has been taken into account.
• No direct dissociative adsorption has been observed.
• A weakly bound molecular adsorption state has been identified.

The interaction of molecular oxygen with Pt(1 1 1) has been studied using ab initio molecular dynamics simulations based on periodic density functional theory (DFT) calculations. The adsorption probability has been determined as a function of the initial kinetic energy and the surface temperature. In addition, the effect of coupling the substrate to a thermostat has been studied. In agreement with experiment, no direct dissociation event has been observed in the molecular dynamics simulations. Characteristic discrepancies between theory and experiment are identified which are related to the choice of the functional used in the DFT calculations. At low kinetic energy and low surface temperature trapping into a weakly bound molecular state was observed that has not been identified before.

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