Mn-doped SnS2 nanostructure as a potential efficiency CO catalyst: A first-principles study

The SnS2 is a new class of 2D materials with unique properties, which are still largely unexplored in the CO catalyst field. The modulation of electronic structures and chemical activities of the Mn atom substituted for S atom in SnS2 monolayer sheet is studied based on density functional theory. The electrons of doped Mn are introduced to the dangling bond of monovacancy SnS2 system, which can enhance the stability of Mn-Sn bond. The Mn-SnS2 monolayer sheet prefers good catalytic activity for the CO oxidation via the more favorable Langmuir-Hinshelwood mechanism with a two-step route to the Eley-Rideal or the latest report of termolecular Eley-Rideal mechanisms. In summary, we show first-principles evidence toward the realization of SnS2 based catalyst for CO catalytic oxidation which can facilitate the applications of SnS2 in the fields of catalysis and air pollution prevention.