https://www.selleckchem.com/
The formation of small polarons in CeO2-x compounds has been investigated mainly on solids, compact surfaces, and large nanoparticles. However, those findings cannot be easily transferred to small ceria clusters, where size effects might play a crucial role. In this work, we report a hybrid density functional theory investigation within the Heyd-Scuseria-Ernzerhof functional to elucidate the response of the Ce oxidation state upon the adsorption of F, Na, Ni, Pd, and Pt on the (CeO2)6 cluster. Among the selected species, only the Na and Ni adatoms contribut
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