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

a comparative study of scn- adsorption on the al12n12, al12p12, and siand 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 −192.74 kj mol−1, which is reason via the chemisorptions of scn anion. the computed density of states (dos) indicates that a notable orbital hybridization take place between scn− and al12n12 nano-cage in adsorption process. finally, the al12n12 nano-cage can be used to design as useful sensor for nanodevice applications. hence, we concluded that the si-doped al11n12 nano-cage can be served as a reliable material for scn− adsorption.