DFT insights into the electronic structure of Rh single-atom catalysts stabilized on the CeO2(1 1 1) surface

The insights into an Rh single-atom catalyst (SAC) stabilized on CeO2(1 1 1) surface is studied by employing DFT + U calculations on various structural models and comparing with the experimental spectral data from the literature. The possible models investigated include (Rh)ads, (RhOH)ads, (RhO2H2)ads, (RhO)ads, (RhO2)ads, (Rh)subCe, and (Rh)subO species. For a comparison with single Rh atom species, Rh4 cluster deposited on CeO2(1 1 1) surface is also investigated. Based on the calculated results of CO adsorption properties and the comparison with experimental data , we can figure out that single-atom Rh species stably reside on CeO2(1 1 1) surface as (Rh)ads, (RhOH)ads, (RhO)ads structures.