Fluxionality of\nElectronic Structures of Supported\nMetal Catalysts Driven by the Fluctuational Electronic Configurations\nof the Substrate

Electronic structures play a key role in the activities\nof supported\nmetal catalysts. In this work, by using the ab initio molecular dynamics\nsimulations and density functional theory calculations, we report\nthe fluxional electronic structures of supported Pd clusters driven\nby the dramatic fluctuation of electronic configurations at the CeO<sub>2</sub>(111) substrate during the dynamics process. The binding energies,\ncharges, magnetic moments, and density of states of supported Pd clusters\nchange substantially, even if their structures vary slightly. It indicates\nthat the dynamic evolution of electronic structures cannot be ignored\nto precisely evaluate the activities of supported nanoclusters in\ncatalytic reactions.