Hydride ion formation in stoichiometric UO2

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

Research output: Contribution to journalArticlepeer-review

15 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 languageEnglish
Pages (from-to)16209-16212
Number of pages4
JournalChemical Communications
Volume51
Issue number90
Early online date17 Sep 2015
DOIs
Publication statusPublished - 2015

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