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Issue 90, 2015
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Hydride ion formation in stoichiometric UO2

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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.

Graphical abstract: Hydride ion formation in stoichiometric UO2

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Article information

10 Jun 2015
17 Sep 2015
First published
17 Sep 2015

Chem. Commun., 2015,51, 16209-16212
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Author version available

Hydride ion formation in stoichiometric UO2

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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