Adsorption of O and CO on Ir(100) from first principles
Department of Physics, University of Jordan, Amman, 11942, Jordan
Corresponding author: a email@example.com
Revised: 29 November 2008
Published online: 24 December 2008
The adsorption of O and CO on Iridium (100) surface with different coverages (Θ = 1.0, 0.5, 0.25 monolayer (ML)) is studied using density functional theory (DFT). The most energetically preferred site of adsorption for O is found to be the bridge site. However, the top site is the preferred one for CO at coverages of 0.25 ML and 0.5 ML. Oxygen adsorbed on the bridge site at 0.25 ML and 0.5 ML coverages causes a row pairing. A missing row reconstruction appears in the case of 0.25 ML coverage. We find that the adsorption of O (CO) on Ir(100) surface causes disruptions of Ir–Ir bonds in the metal, which reduces (increases) the Ir–Ir bond length.
PACS: 81.65.Mq – Oxidation / 82.45.Jn – Surface structure, reactivity and catalysis / 82.65.+r – Surface and interface chemistry; heterogeneous catalysis at surfaces
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008