Ab initio calculations for dissociative hydrogen adsorption on lithium oxide surfaces

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Dissociative hydrogen chemisorption on the Li2O surfaces of the (100), (110) and (111) planes has been investigated with ab initio Hartree-Fock calculations. Calculations for unrelaxed crystal Li2O structures indicated that except for the (100) surface, the (110) and (111) surfaces are stable. Results on the heterolytic sites of n-layer (110) (where n⩾2) slabs and three-layer (111) slabs suggest that dissociative hydrogen chemisorption is endothermic. For a one-layer (110) slab at 100% surface coverage, the dissociative hydrogen chemisorption is exothermic, forming OH− and Li+H−Li+. This results also indicate that the low coordination environment in surface step structure, such as kinks and ledges, may play an important role in the hydrogen chemisorption process. On the homolytic sites of the (110) and (111) surfaces, there is no hydrogen chemisorption. © 1995, All rights reserved.

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Journal of Nuclear Materials