(560fj) First-Principles Studies of CO Oxidation on MgAl2O4 Supported Iridium Single Atoms

Single-atom catalysts (SACs) can maximize the efficiency of the metal atom. Previously, a number of supported noble metals (e.g., Pt, Ru) have been identified as active SACs for CO oxidation[1,2]. In this poster, we will discuss our recent studies of CO oxidation on supported Ir single atoms using density-functional theory (DFT) calculations and in-situ/operando experimental measurements.

[1] Zhang, Z. et al. Thermally stable single atom Pt/m-Al2O3 for selective hydrogenation and CO oxidation. Nat. Commun. 8, 16100 (2017).

[2] Li, F., Li, L., Liu, X., Zeng, X. C. & Chen, Z. High-Performance Ru1 /CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration. Chemphyschem 17, 3170–3175 (2016).