Relaxed structures of "Influence of local chemical environment on the catalytic properties of Ir1/CeO2 single-atom catalysts in CO oxidation"

This repository contains structures employed in calculations of "Influence of local chemical environment on catalytic properties of Ir1/CeO2 single-atom catalysts in CO oxidation". ./ADSORPTION_GEOMETRIES/: contains relaxed structures of single Ir adatoms on CeO2(110) and CeO2(111) in extended-xyz format. The structures are labelled as in Section S1.1 and S1.2 (Supporting Information). Formation energies and Bader charge analysis data are also included in the Pictures in Section S1.1 and S1.2 (Supporting Information). ./IrOxCOy_ADSORBATES/: contains relaxed structures of all IrOx(CO)y adsorbates mentioned in Figure 4 (main text) in extended-xyz format. The structures are labelled as in Figure 4 (main text). ./SUBSTITUTIONAL_Ir/: contains relaxed structures of surface substitutional Ir atoms on CeO2(110) and CeO2(111). To preserve the stoichiometry and allow a direct comparison with configurations including Ir adatoms, a surface Ce adatom has been included (in the same adsorption site as the Ir adatom). ./Ir_MIGRATION/: contains the structures (in extended-xyz format) of the initial, transition and final state of the path of migration of an Ir adatom from its trigonal-planar adsorption site on CeO2(111) to the closest equivalent one.