Comparative study of single-atom gold and iridium on CeO2{111}

Oxide-supported single-atom catalysts have shown promise for a variety of heterogeneous processes. In addition to their inherent activity and selectivity, these materials come at much lower financial cost, avoiding the use of full-bodied precious-metal catalysts, but at the conceptual expense that more complex structural and electronic considerations need to be understood if we are to exploit their full potential. Here, we focus on the adsorption of single-atom iridium at both stoichiometric and defective CeO2{111} surfaces, by means of first-principles density functional theory. Reference calculations for the adsorption of single-atom gold, on the same set of substrates, provide a valuable set of benchmarks against which to interpret our iridium results.

Automated summary

The study focuses on the adsorption behavior of single-atom catalysts on CeO2 surfaces, using gold catalysts as a reference. The results help to understand the performance of oxide-supported single-atom catalysts.