Exploration of high-performance single-atom catalysts on support M₁/FeO_x for CO oxidation via computational study

Inspired by the recently discovered highly active CO oxidation catalyst Pt₁/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 M₁/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 Rh₁/FeO_x and Pd₁/FeO_x, Ru₁/FeO_x with or without oxygen vacancy, and vacancy-free Ti₁/FeO_x and Co₁/FeO_x, which exhibit improved overall catalytic performance compared to Pt₁/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. (Chemical Presented).