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

We carried out density functional theory simulations to examine the stability and CO oxidation activity of single Cu atoms supported on CeO₂ (111). Both the strong binding energy and high activation energy for Cu single atom diffusion indicate a high stability of the Cu₁ /CeO₂ 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/CeO₂ correspond to Cu⁺ -carbonyl species. Cu₁ /CeO₂ single-atom catalyst displays a promising catalytic activity for CO oxidation via Mars van Krevelen mechanism.