Exploration of High-Performance Single-Atom Catalysts on Support M₁/FeOx for CO Oxidation via Computational Study

Inspired by the recently discovered highly active CO oxidation catalyst Pt1/FeOx [Qiao, B.; Wang, A.; Yang, X.; Allard, L. F.; Jiang, Z.; Cui, Y.; Liu, J.; Li, J.; Zhang, T. Nat. Chem. 2011, 3, 634–641], we systemically examined various single-atom catalysts M1/FeOx (M = Au, Rh, Pd, Co, Cu, Ru and Ti) by means of density functional theory (DFT) computations, aiming at developing even more efficient and low-cost nanocatalysts for CO oxidation. Our computations identified five single-atom catalysts, namely the oxygen-defective Rh1/FeOx and Pd1/FeOx, Ru1/FeOx with or without oxygen vacancy, and vacancy-free Ti1/FeOx and Co1/FeOx, which exhibit improved overall catalytic performance compared to Pt1/FeOx for the CO oxidation via a Langmuir–Hinshelwood (LH) mechanism. These theoretical results provide new guidelines to design even more active and/or cost-effective heterogeneous catalysts for CO oxidation.