Hydride ion formation in stoichiometric UO2

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

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


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
Issue number90
Publication statusPublished - 21 Nov 2015
Externally publishedYes


Dive into the research topics of 'Hydride ion formation in stoichiometric UO2'. Together they form a unique fingerprint.

Cite this