Nb₂S₂C Monolayers with Transition Metal Atoms Embedded at the S Vacancy Are Promising Single-Atom Catalysts for CO Oxidation

Single atoms anchored on stable and robust two-dimensional (2D) materials are attractive catalysts for carbon monoxide (CO) oxidation. Here, 3d (Fe-Zn), 4d (Ru-Cd), and 5d (Os-Hg) transition metal-decorated Nb₂S₂C monolayers were systematically studied as potential single-atom catalysts for low-temperature CO oxidation reactions by performing first-principles calculations. Sulfur vacancies are essential for stabilizing the transition metals anchored on the surface of defective Nb₂S₂C. After estimating the structure stability, the aggregation trend of the embedded metal atoms, and adsorption strength of reactants and products, Zn-decorated defective Nb₂S₂C is predicted to be a promising catalyst to facilitate CO oxidation through the Langmuir-Hinshelwood (LH) mechanism with an energy barrier of only 0.25 eV. Our investigation indicates that defective carbosulfides can be promising substrates to generate efficient and low-cost single-atom catalysts for low-temperature CO oxidation.