Tin carbide monolayers as potential gas sensors

We theoretically address the capability of tin carbide (SnC) nanosheets, with honeycomb lattice structure, as molecular sensors or scavengers of NO, NO2 and SO2 toxic gas molecules, by using density functional calculations. The results show that NO, NO2 and SO2 molecules are chemisorbed on the SnC monolayers (2DSnC) with adsorption energies larger than 1 eV, where the stable configurations correspond to those where the N or S atoms are bonded to the C atom of the nanosheet. Moreover, NO2 can also be dissociated into NO and O on the 2DSnC, with an energy gain of 2.7 eV. Finally, the electronic properties of the formed complexes are discussed. In particular, the values of their band gaps could, in principle, allow the discrimination between sulphur and nitric oxides. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

Theoretical calculations show that tin carbide nanosheets can effectively adsorb and decompose NO, NO2, and SO2 molecules, making them potential molecular sensors or scavengers.