Mechanism of associative oxygen desorption from Pt(111) surface

摘要

Mechanism of the associative desorption of oxygen from the Pt(111) surface has been studied on atomic level by means of DFT/GGA calculations and kinetic Monte Carlo simulations. It has been found that two oxygen adatoms can occur, with sufficient probability, in neighboring on-top sites, which is essential for formation and subsequent evaporation of the oxygen molecule. Monte Carlo simulations have demonstrated effectiveness of this channel for O-2 formation on Pt(111) and strongly support the suggested model of associative desorption from transition metal surfaces.