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One of the key challenges to realize controlled fusion energy is tritiumself-sufficiency. The application of hydrogen permeation barrier (HPB) isconsidered to be necessary for tritium self-sufficiency. {\alpha}-Al2O3 iscurrently a candidate material for HPB. However, a crucial issue for{\alpha}-Al2O3 is that its permeability reduction factor (PRF) willdramatically drop after ion or neutron irradiations. At present, little isknown about the relevant mechanism. In order to shed light on this issue, thekinetics and energetic changes of hydrogen on defected {\alpha}-Al2O3 surfacesin comparison with perfect {\alpha}-Al2O3 surfaces were studied by densityfunctional theory. For perfect {\alpha}-Al2O3 surfaces, the results show thatthe barrier for hydrogen migration from the outermost layer into the subsurfacelayer is the highest, making this migration step to be a rate limiting process.In contrast, surface point defects dramatically reduce this maximum barrier.Consequently, hydrogen can preferentially permeate into the interior of thematerial through surface defects. The findings can help explain the possiblemechanism of significant decrease of PRF under radiation.

Hydrogen permeation on defected {\alpha}-Al2O3 surfaces: DFT calculations