We investigated atomic hydrogen solubility in UO2 using DFT. We predict that hydrogen energetically prefers to exist as a hydride ion rather than form a hydroxyl group by 0.27 eV, and that on diffusion hydrogen's charge state will change. The activation energy for conversion of hydride to hydroxyl is 0.94 eV.
J. M. Flitcroft, M. Molinari, N. A. Brincat, M. T. Storr and S. C. Parker, Chem. Commun., 2015, 51, 16209 DOI: 10.1039/C5CC04799D
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