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This data set contains: - Calculations of the different electronic states with (4f-core) and without (4f-valence) using the 4f-core potentials for systems with zero, one, two, or three transferred electrons from the Pt particle to the ceria surface. - Calculations of H2O, CO, OH, and H on two sites of the Pt8/CeO2(111) system with zero, one, two, or three transferred electrons from the Pt particle to the ceria surface (all using 4f-core potentials).

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-6-271

This dataset derived results are published in:

Manuscript title: Systematic Characterization of Electronic Metal−Support Interactions in Ceria-Supported Pt Particles

Journal: J. Phys. Chem. C

DOI: 10.1021/acs.jpcc.3c03383