Hydride ion formation in stoichiometric UO2

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

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.

LanguageEnglish
Pages16209-16212
Number of pages4
JournalChemical Communications
Volume51
Issue number90
DOIs
Publication statusPublished - 17 Sep 2015
Externally publishedYes

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Hydrides
Hydrogen
Ions
Hydroxyl Radical
Discrete Fourier transforms
Solubility
Activation energy

Cite this

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
Flitcroft, J. M. ; Molinari, M. ; Brincat, Nicholas A. ; Storr, Mark T. ; Parker, Stephen C. / Hydride ion formation in stoichiometric UO2. In: Chemical Communications. 2015 ; Vol. 51, No. 90. pp. 16209-16212.
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Flitcroft, JM, Molinari, M, Brincat, NA, Storr, MT & Parker, SC 2015, 'Hydride ion formation in stoichiometric UO2', Chemical Communications, vol. 51, no. 90, pp. 16209-16212. https://doi.org/10.1039/c5cc04799d

Hydride ion formation in stoichiometric UO2. / Flitcroft, J. M.; Molinari, M.; Brincat, Nicholas A.; Storr, Mark T.; Parker, Stephen C.

In: Chemical Communications, Vol. 51, No. 90, 17.09.2015, p. 16209-16212.

Research output: Contribution to journalArticle

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AU - Flitcroft, J. M.

AU - Molinari, M.

AU - Brincat, Nicholas A.

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AU - Parker, Stephen C.

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Flitcroft JM, Molinari M, Brincat NA, Storr MT, Parker SC. Hydride ion formation in stoichiometric UO2. Chemical Communications. 2015 Sep 17;51(90):16209-16212. https://doi.org/10.1039/c5cc04799d