Interaction of oxygen with the Pt(1Â 1Â 1) surface in wide conditions range. A DFT-based thermodynamical simulation

The use of thermodynamics permitted to explore the temperature-pressure stability domain corresponding to 0.25 ML, 0.5 ML and 0.75 ML. From this, we conclude that subsurface O species could be stable at temperatures lower than 700 K, with O2 pressures of 1 bar or less.