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DOI: 10.1021/acs.jpcc.9b06805

The Journal of Physical Chemistry C 2019

We present a theoretical investigation of the reactivity of both a pristine CeO2 surface and a small Ag cluster adsorbed on a CeO2 surface towards H2, using a periodic spin-polarized hybrid density functional theory approach. The dissociation of H2 and subsequent formation of H2O have been considered in order to highlight the role of the metal structure and its underlying metal oxide support as a potential candidate as a catalyst to the above-mentioned reactions. Structural, energetic, electronic and vibrational properties of all species involved in the different reaction paths considered have been fully characterized. The cluster-oxide surface interface has been found to involve the reduction of up to 3 Ce4+ to Ce3+, by direct electron transfer from the cluster to the oxide. When comparing the reducibility of the Ag-CeO2 and clean CeO2 systems, O vacancy formation has been found to be hindered along the perimeter of...

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