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Article Abstract
In this study, single Ni clusters (two Ni atoms bridged by a lattice oxygen) are successfully synthesized on monolayered CuO. They exhibit a remarkable activity toward low-temperature CO thermal dissociation, in contrast to cationic Ni atoms that nondissociatively adsorb CO and metallic Ni ones that are chemically inert for CO adsorption. Density functional theory calculations reveal that the Ni clusters can significantly alter the spatial symmetry of their unoccupied frontier orbitals to match the occupied counterpart of the CO molecule and enable its low-temperature dissociation. This study may help advance single-cluster catalysis and exploit the unexcavated mechanism for low-temperature CO activation.
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