A chemisorption study of selenium dioxide on C19X (X = Ni, Cr and Cu) nanocage by DFT-based calculation

In this paper, the adsorption of SeO2 (I&II) on the surface of C-20 and C19X (X = Ni, Cr and Cu) nanocages were firstly investigated by first-principles density functional theory (DFT) method. Based on the results of molecular electrostatic potential, binding energy, geometric parameters, transferred charges, frontier molecular orbitals, dipole moments and the global indices, it has been identified that the adsorption of SeO2 (I&II) on C-20 nanocage is chemisorption. The results show that interaction of SeO2 (I) on C19X (X = Ni, Cr and Cu) are intermediate between chemisorption and physisorption, and the interaction of SeO2 (II) on C19Ni, C19Cr and C19Cu are in the range of chemisorption. The C19Cr shows an extraordinary binding energy toward the SeO2 (II) by significant changes in electronic properties. Our findings show that the C19Cr nanocage is a unique adsorbent to adsorption of SeO2.