Simulation of Hydrogen-Induced Reconstruction of Oxygen on Pd(111)

V. Petrauskas and E.E. Tornau Semiconductor Physics Institute, Goštauto 11, LT-01108, Vilnius, Lithuania

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Received: 26 08 2007;

The oxygen and hydrogen atoms co-adsorption experiment on Pd(111) is modelled using kinetic Monte Carlo method. We consider O-O, H-H, and O-H interactions and several kinetic processes (diffusion, surface and subsurface H-atoms exchange and water-formation reaction) leading to the phase transition (2 × 2)O →(sqrt 3 × sqrt 3)O with increase in H-coverage. We also demonstrate how reverse phase transition (sqrt 3 × sqrt 3)O →(2 × 2)O occurs due to hydrogen dissolution into subsurface in the absence of hydrogen gas. At higher temperature we observe the disappearance of (2 × 2)O oxygen islands due to water-formation reaction.

DOI: 10.12693/APhysPolA.113.1075 PACS numbers: 68.43.Fg, 68.43.Hn, 68.43.Mn, 64.60.Cn