Abstract
A composite material, as a combination of two or more components, may provide better properties than any single part. Here, we performed the density functional theory calculations to study the hydride formation on inverse CeOx/Cu(111) catalysts and found that these composite catalysts can give rise to more abundant active hydride species than CeO2 or Cu alone. Such property is largely attributed to the efficient combination of the unique structural feature of CeOx islands and the electronic promotion from Cu. Moreover, by further modifying the Cu(111) surface with pyridine molecules, both thermo- and dynamical stabilities of the hydride species can be enhanced.
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