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.
authors.affiliation: Department of Chemistry, University of Bath, Claverton Down, Bath, Avon BA2 7AY, UK. S.C.Parker@bath.ac.uk.
authors.forename: J M
authors.initials: JM
authors.lastname: Flitcroft
authors.affiliation: Department of Chemistry, University of Bath, Claverton Down, Bath, Avon BA2 7AY, UK. S.C.Parker@bath.ac.uk.
authors.forename: M
authors.initials: M
authors.lastname: Molinari
authors.affiliation: Department of Chemistry, University of Bath, Claverton Down, Bath, Avon BA2 7AY, UK. S.C.Parker@bath.ac.uk and AWE, Aldermaston, Reading, Berkshire RG7 4PR, UK.
authors.forename: N A
authors.initials: NA
authors.lastname: Brincat
authors.affiliation: AWE, Aldermaston, Reading, Berkshire RG7 4PR, UK.
authors.forename: M T
authors.initials: MT
authors.lastname: Storr
authors.affiliation: Department of Chemistry, University of Bath, Claverton Down, Bath, Avon BA2 7AY, UK. S.C.Parker@bath.ac.uk.
authors.forename: S C
authors.initials: SC
authors.lastname: Parker