Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

By means of density functional theory (DFT) computations, we systemically investigated CO/O₂adsorption and CO oxidation pathways on a bi-atom catalyst, namely, a copper dimer anchored on a C₂N monolayer (Cu₂@C₂N), and we compared it with its monometallic counterpart Cu₁@C₂N.