6533b7d8fe1ef96bd126a574

RESEARCH PRODUCT

Chemisorption of a molecular oxygen on the UN(001) surface: Ab initio calculations

Eugene A. KotominYuri F. ZhukovskiiDmitry Bocharov

subject

Condensed Matter - Materials ScienceNuclear and High Energy PhysicsMaterials Science (cond-mat.mtrl-sci)FOS: Physical scienceschemistry.chemical_elementSubstrate (electronics)Computational Physics (physics.comp-ph)UraniumOxygenIonbody regionsAdsorptionNuclear Energy and EngineeringchemistryChemisorptionAb initio quantum chemistry methodsComputational chemistryMoleculePhysical chemistryGeneral Materials SciencePhysics - Computational Physics

description

The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.

yearjournalcountryeditionlanguage
2010-08-31Journal of Nuclear Materials
https://doi.org/10.1016/j.jnucmat.2009.07.010