a comparative study of scn- adsorption on the al12n12, al12p12, and si and ge -doped al12n12 nano-cages to remove from the environment

The geometry, electronic structure, and catalytic properties of al12n12 and al12p12 nano-cages are investigated by density functional theory calculations. the results express that toxic gas scn−adsorption upon the al atom of al12n12 is stronger than that of isolated al12p12 nano-cage. the adsorption value is about −189.67 kj mol−1, which is reason via the chemisorptions of scn anion. the binding energies of scn− from its n head adsorbed on the si and ge al11n12 nano-cages are computed to be -439.69 and -397.53 kj mol−1 . the computed density of states (dos) indicates that a notable orbital hybridization take place between adsorption of scn- upon the al12p12 and al12n12 nano-cage in adsorption process. the eg in al12p12 and al12n12 nano-cages are significantly reduced to 4.03 and 3.17 ev, respectively. the scn− adsorbed towards the si and ge-doped al11n12 nano-cages reveal that the eg values are obviously increased to 2.33 and 2.97 ev, respectively, during the adsorption processes. . the largest charges transferred from 0.61 and 0.63 electrons take place for the adsorption of scn− on the si and ge-doped al11n12 nano-cages, respectively. finally, the al12n12 nano-cage can be used to design as useful sensor for nanodevice applications. hence, we concluded that the si-doped al11 n12 nano-cage can be served as a reliable material for scn− adsorption.