Hydride ion formation in stoichiometric UO2

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

doi:10.1039/c5cc04799d

Hydride ion formation in stoichiometric UO₂

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

Research output: Contribution to journal › Article › peer-review

19 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.

Original language	English
Pages (from-to)	16209-16212
Number of pages	4
Journal	Chemical Communications
Volume	51
Issue number	90
DOIs	https://doi.org/10.1039/c5cc04799d
Publication status	Published - 21 Nov 2015
Externally published	Yes

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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.",

keywords = "Hydrogen, UO2, DFT",

author = "Flitcroft, \{J. M.\} and M. Molinari and Brincat, \{Nicholas A.\} and Storr, \{Mark T.\} and Parker, \{Stephen C.\}",

year = "2015",

month = nov,

day = "21",

doi = "10.1039/c5cc04799d",

language = "English",

volume = "51",

pages = "16209--16212",

journal = "Chemical Communications",

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publisher = "Royal Society of Chemistry",

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T1 - Hydride ion formation in stoichiometric UO2

AU - Flitcroft, J. M.

AU - Molinari, M.

AU - Brincat, Nicholas A.

AU - Storr, Mark T.

AU - Parker, Stephen C.

PY - 2015/11/21

Y1 - 2015/11/21

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.

KW - Hydrogen

KW - UO2

KW - DFT

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

U2 - 10.1039/c5cc04799d

DO - 10.1039/c5cc04799d

M3 - Article

AN - SCOPUS:84946150987

SN - 1359-7345

VL - 51

SP - 16209

EP - 16212

JO - Chemical Communications

JF - Chemical Communications

IS - 90

ER -

Hydride ion formation in stoichiometric UO₂

Abstract

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