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.
Revised: March 25, 2011 |
Published: September 15, 2009
Citation
Zhukovskii Y.F., D. Bocharov, and E.A. Kotomin. 2009.Chemisorption of a Molecular Oxygen On the UN(0 0 1) Surface: Ab Initio Calculations.Journal of Nuclear Materials 393, no. 3:504-507. doi:10.1016/j.jnucmat.2009.07.010