Hydride ion formation in stoichiometric UO2

Chem Commun (Camb). 2015 Nov 21;51(90):16209-12. doi: 10.1039/c5cc04799d.

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.