A Comparative study of SCN- adsorption on the Al12N12, Al12P12, and Si and Ge -doped Al12N12 nano-cages to remove from the environment

Document Type : Research Article


1 Young Researchers and Elite club, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran

2 Department of Chemistry, Payame Noor University, Tehran, Iran


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.


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