Enhanced Stability of Hydride in Ceria/Copper Composite Catalysts

A composite material, as a combination of two or morecomponents,may provide better properties than any single part. Here, we performedthe density functional theory calculations to study the hydride formationon inverse CeO x /Cu(111) catalysts andfound that these composite catalysts can give rise to more abundantactive hydride species than CeO2 or Cu alone. Such propertyis largely attributed to the efficient combination of the unique structuralfeature of CeO x islands and the electronicpromotion from Cu. Moreover, by further modifying the Cu(111) surfacewith pyridine molecules, both thermo- and dynamical stabilities ofthe hydride species can be enhanced.

Automated summary

By performing density functional theory calculations, it was found that the composite catalysts of inverse CeOx/Cu(111) can produce more active hydride species compared to CeO2 or Cu alone. This is mainly due to the efficient combination of the unique structural feature of CeOx islands and the electronic promotion from Cu. Additionally, modifying the Cu(111) surface with pyridine molecules can enhance the thermo- and dynamical stabilities of the hydride species.