File Name : figures1.tiff

Caption : figure s1. (top/side view) possible adsorption configurations of (a-c) co, (d-f) nh<sub>3</sub>, (g-i) no<sub>2</sub>, (j-l) no, and (m-o) so<sub>2</sub> gas molecules on top of the mote<sub>2</sub>/inn vdw heterostructure. the possible adsorption sites are t<sub>n</sub>, hollow site, along with possible orientations on t<sub>in</sub> (atom colour code purple, mo; light-brown, te; pink, in; white, n).

File Name : figures2.tiff

Caption : figure s2. (top/side view) the most energetically favourable adsorption configurations of no<sub>2</sub> gas molecule on (a) mote<sub>2</sub> and (b) inn individual monolayer surfaces. (atom colour code purple, mo; light-brown, te; pink, in; white, n; red, o).

File Name : figures3.tiff

Caption : figure s3. total density of states (tdos) and partial density of states (pdos) for pristine mote<sub>2</sub>/inn vdw heterostructure before the adsorption of gas molecules. (note: fermi level has been shifted to zero).