| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394785 | Computational and Theoretical Chemistry | 2012 | 13 Pages |
Abstract
⺠Oxidation of UO2 (1 1 1) surface as a function of temperature and oxygen pressure. ⺠DFT and ab initio thermodynamics quantify oxidation of UO2 lattice. ⺠Surface uranyl group form at low temperature and are stable above 1000 K. ⺠High density of subsurface interstitial oxygen causes lattice contraction. ⺠Electrons transfer from local U 5f band to oxygen interstitial 2p band.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Anne M. Chaka, Gloria A.E. Oxford, Joanne E. Stubbs, Peter J. Eng, John R. Bargar,