Highly stable and Active Cu1/CeO2 Single‐Atom Catalyst for CO Oxidation: A DFT Study

Abstract We carried out density functional theory simulations to examine the stability and CO oxidation activity of single Cu atoms supported on CeO 2 (111). Both the strong binding energy and high activation energy for Cu single atom diffusion indicate a high stability of the Cu 1 /CeO 2 single‐atom catalyst. Electronic structure analysis verifies the formation of Cu + cation due to electron transfer. The frequency analysis further corroborates that the experimentally observed IR bands around 2114–2130 cm −1 of CO adsorption at the boundary of Cu/CeO 2 correspond to Cu + ‐carbonyl species. Cu 1 /CeO 2 single‐atom catalyst displays a promising catalytic activity for CO oxidation via Mars van Krevelen mechanism.