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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.
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- 1 Finished
Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation
1/04/12 → 31/03/15
Project: Research council