Origin of the improved reactivity of MoS2 single crystal by confining lattice Fe atom in peroxymonosulfate-based Fenton-like reaction

Abstract In this study, we describe a confinement of trace amount of Fe atoms (0.66 at. ‰) in Mo lattice, via a chemical vapor transport growth of MoS2 single crystal. In the Fenton-like reaction for the degradation of atrazine, the Fe@MoS2 as catalyst to activate PMS could produce more reactive oxygen species and exhibit a rate constant (1.30 min−1) three times higher than that of pristine MoS2 (0.43 min−1). Theoretical simulation suggests that the diluted confinement of Fe atoms in Mo sites activates the inert basal plane of MoS2, creating new active sites of Mo both nearby the Fe site and afar, for the adsorption and decomposition of PMS. Our work provides a clear atomic mechanism of the improvement of the chemical reactivity of MoS2 single crystal in Fenton-like reaction via heteroatom confinement.