Hydride ion formation in stoichiometric UO2

J. M. Flitcroft; M. Molinari; N. A. Brincat; M. T. Storr; S. C. Parker

doi:10.1039/c5cc04799d

Hydride ion formation in stoichiometric UO₂

J. M. Flitcroft, M. Molinari, N. A. Brincat, M. T. Storr, S. C. Parker

Atomic Weapons Establishment

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18 Citations (SciVal)

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 language	English
Pages (from-to)	16209-16212
Number of pages	4
Journal	Chemical Communications
Volume	51
Issue number	90
Early online date	17 Sept 2015
DOIs	https://doi.org/10.1039/c5cc04799d
Publication status	Published - 2015

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10.1039/c5cc04799d

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title = "Hydride ion formation in stoichiometric UO2",

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.",

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AU - Flitcroft, J. M.

AU - Molinari, M.

AU - Brincat, N. A.

AU - Storr, M. T.

AU - Parker, S. C.

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84946150987

UR - http://dx.doi.org/10.1039/c5cc04799d

U2 - 10.1039/c5cc04799d

DO - 10.1039/c5cc04799d

M3 - Article

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SN - 1359-7345

VL - 51

SP - 16209

EP - 16212

JO - Chemical Communications

JF - Chemical Communications

IS - 90

ER -

Hydride ion formation in stoichiometric UO₂

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Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation

High Performance Computing (HPC) Facility

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Hydride ion formation in stoichiometric UO2

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Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation

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High Performance Computing (HPC) Facility

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Hydride ion formation in stoichiometric UO₂