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Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surfacehave been a vividly discussed topic because of its outstanding catalyticactivity and selectivity in hydrogenation reactions. However, for the stronglyreduced CeO2 (111) surface, the structure as well as the stability of hydrideanions are still unclear. By virtue of density functional theory (DFT)calculations, we show that in the strongly reduced CeO2 (111) surface, thehydride can be stabilized on the largely metallic surface consisting of Ce3+when O vacancies are mainly in the outmost layers. For the surface with Ovacancies in deeper layers, the hydride locates in the center of three Ce3+ions. However, the hydridic phase is not the most stable statethermodynamically. With the increase of the temperature, the hydride willtransfer from the vacancies to the surface and form hydroxyl group on theoutmost layer.

Stability of Hydride Anions in Reduced Ceria Studied by Density Functional Theory