Cobalt Single‐Atom‐Intercalated Molybdenum Disulfide for Sulfide Oxidation with Exceptional Chemoselectivity

Abstract The identification of chemoselective oxidation process en route to fine chemicals and specialty chemicals is a long‐standing pursuit in chemical synthesis. A vertically structured, cobalt single atom‐intercalated molybdenum disulfide catalyst (Co₁‐in‐MoS₂) is developed for the chemoselective transformation of sulfides to sulfone derivatives. The single‐atom encapsulation alters the electron structure of catalyst owing to confinement effect and strong metal–substrate interaction, thus enhancing adsorption of sulfides and chemoselective oxidation at the edge sites of MoS₂ to achieve excellent yields of up to 99% for 34 examples. The synthetic scopes can be extended to sulfide‐bearing alkenes, alkynes, aldehydes, ketones, boronic esters, and amines derivatives as a toolbox for the synthesis of high‐value, multifunctional sulfones and late‐stage functionalization of pharmaceuticals, e.g., Tamiflu. The synthetic utility of cobalt single atom‐intercalated MoS₂, together with its reusability, scalability, and simplified purification process, renders it promising for industrial productions.