Objectives
Radiolytic hydrogen gas yields in oxide-water systems depends dramatically on the type of oxide, crystal
structure, and the structure of the oxide/water interface. The mechanism proposed is exciton creation in the
oxide, transfer to the water, and reaction of the exciton with water or OH, leading to cleavage and H release.
In this WP we will study excitons in three different oxides, ZrO2 , CuO, and ZnO, for which there are detailed
experimental data on H2 yields, and increase, decrease, and do not modify the H2 yield.

The objectives of this WP are:

1) to obtain the exciton binding energy and wave function for oxide and water bulk and surface, and for the
oxide-water interface, for different crystal structures and oxide surfaces

2) to identify which configurations are more favorable for the exciton to transfer to the water

3) to determine the relationship between excitons, O-H bond cleavage, and H2 yield.

Lead beneficiary: UPM