Highly stable and Active Cu /CeO 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 CeO (111). Both the strong binding energy and high activation energy for Cu single atom diffusion indicate a high stability of the Cu /CeO single-atom catalyst. Electronic structure analysis verifies the formation of Cu cation due to electron transfer.