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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Published in | Chemical communications (Cambridge, England) Vol. 51; no. 90; pp. 16209 - 16212 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
01.10.2015
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Subjects | |
Online Access | Get full text |
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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. |
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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 content type line 23 ObjectType-Feature-2 |
ISSN: | 1359-7345 1364-548X |
DOI: | 10.1039/c5cc04799d |