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 Pt 1 /FeO x [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 M 1 /FeO x (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 Rh 1 /FeO x and Pd 1 /FeO x, Ru 1 /FeO x with or without oxygen vacancy, and vacancy-free Ti 1 /FeO x and Co 1 /FeO x, which exhibit improved overall catalytic performance compared to Pt 1 /FeO x 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.