Hydride ion formation in stoichiometric UO sub(2)

We investigated atomic hydrogen solubility in UO sub(2) 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...

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Bibliographic Details
Published inChemical communications (Cambridge, England) Vol. 51; no. 90; pp. 16209 - 16212
Main Authors Flitcroft, J M, Molinari, M, Brincat, NA, Storr, M T, Parker, S C
Format Journal Article
LanguageEnglish
Published 01.10.2015
Subjects
Charge
Conversion
Diffusion
Formations
Hydrides
Hydrogen storage
Hydroxyl groups
Solubility
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Summary:We investigated atomic hydrogen solubility in UO sub(2) 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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:1359-7345
1364-548X
DOI:10.1039/c5cc04799d