Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations
Materials Science
2010-09-01 v1 Computational Physics
Abstract
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (001) 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.
Keywords
Cite
@article{arxiv.1008.5323,
title = {Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations},
author = {Yuri F. Zhukovskii and Dmitry Bocharov and Eugene A. Kotomin},
journal= {arXiv preprint arXiv:1008.5323},
year = {2010}
}