Hydride ion formation in stoichiometric UO2

J. M. Flitcroft, M. Molinari, Nicholas A. Brincat, Mark T. Storr, Stephen C. Parker

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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.

Original languageEnglish
Pages (from-to)16209-16212
Number of pages4
JournalChemical Communications
Volume51
Issue number90
DOIs
Publication statusPublished - 17 Sep 2015
Externally publishedYes

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Flitcroft, J. M., Molinari, M., Brincat, N. A., Storr, M. T., & Parker, S. C. (2015). Hydride ion formation in stoichiometric UO2. Chemical Communications, 51(90), 16209-16212. https://doi.org/10.1039/c5cc04799d