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Issue 90, 2015
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Hydride ion formation in stoichiometric UO2

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Abstract

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


Submitted
10 Jun 2015
Accepted
17 Sep 2015
First published
17 Sep 2015

Chem. Commun., 2015,51, 16209-16212
Article type
Communication
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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