https://doi.org/10.1140/epjb/e2007-00234-0
Mechanism of associative oxygen desorption from Pt(111) surface
Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev, 03028, Ukraine
Corresponding author: a yakov@iop.kiev.ua
Received:
4
June
2007
Published online:
8
September
2007
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 O2 formation on Pt(111) and strongly support the suggested model of associative desorption from transition metal surfaces.
PACS: 68.43.Mn – Adsorption/desorption kinetics / 68.43.-h – Chemisorption/physisorption: adsorbates on surfaces / 68.35.Bs – Structure of clean surfaces (reconstruction) / 71.15.-m – Methods of electronic structure calculations
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
