Toxic
gaseous SO2 adsorption on O-terminated M2CO2 (M = Sc, Hf, Zr, and Ti) monolayers has been studied by means
of first-principle calculations. It is demonstrated that monolayer
Sc2CO2 is most preferred for the SO2 molecule with suitable adsorption strength and apparent charge transfer.
Moreover, the electronic conductivity of Sc2CO2 displays a sharp increase after the adsorption of SO2. In particular, the adsorption strength of SO2 on Sc2CO2 can be further enhanced or weakened by applying
tensile strains or controlling external electronic fields, which is
greatly desirable to realize the capture or reversible release of
toxic SO2 gas. These distinctive features endow the Sc2CO2 monolayer with high selectivity and sensitivity
as a potential candidate for SO2 gas sensor, as well as
efficient control for gaseous SO2 capture.
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