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Hydrogen molecules in a purge gas are known to enhance the release of tritium from lithium ceramic materials, which has been demonstrated in numerous in-pile experiments. The static computational results suggest that the molecular adsorption of H2 on the “ideal” Li2O/hydrogenated-Li2O (111) surface encounters high dissociation barriers in various entrance channels. The surface chemical inertness of the plane can be broken by introducing vacancy defects. In the present work, a combination of static DFT calculations and ab initio molecular dynamics has been performed to investigate the H2 dissociative mechanism. Our theoretical results, that the end-on oriented H2 could dissociate on the hydrogen monomer vacancy surface with one hydrogen atom ejected into the gas phase by the abstraction channel and the parallel H2 molecule dissociates on the hydrogen dimer vacancy surface with two hydroxyls forming, suggest that hydrogen vacancy defects facilitate the adsorption and dissociation of H2 molecule. The presence of the O2− ion induced by the hydrogen vacancy provides some low energy states in which the H2 electrons can be accommodated. This is very instructive for the comprehension of phenomena that occur during the operation of a thermonuclear reactor.

Dissociation mechanism of H2 molecule on the Li2O/hydrogenated-Li2O (111) surface from first principles calculations

Dissociation mechanism of H₂ molecule on the Li₂O/hydrogenated-Li₂O (111) surface from first principles calculations