A first-principles study of chlorine adsorption characteristics on α-Cr2O3 nanostructures

Abstract

The structural stability, electronic and adsorption properties of chlorine on pristine, Zn, W and N-substituted α-Cr2O3 nanostructures are successfully optimized and simulated with the help of density functional theory utilizing B3LYP/ LanL2DZ basis set. The structural stability of α-Cr2O3 nanostructures are discussed in terms of formation energy. The electronic properties of pristine, Zn, W and N-substituted α-Cr2O3 nanostructures are described with HOMO-LUMO gap, ionization potential and electron affinity. Dipole moment and point symmetry group of pristine, Zn, W and N-substituted α-Cr2O3 nanostructures are reported. The adsorption characteristics of Cl2 on α-Cr2O3 materials are investigated and the prominent adsorption sites of Cl2 on α-Cr2O3 nanostructures are identified. The important parameters such as adsorbed energy, energy gap, average energy gap variation and Mulliken population analysis are used to find the favourable adsorption site of Cl2 on α-Cr2O3 base material. The substitution of impurities such as Zn, W and N in α-Cr2O3 nanostructures enhances the Cl2 adsorption characteristics in the mixed gas environment. The chlorine adsorption characteristics on pristine and impurity- substituted α-Cr2O3 nanostructures are studied in terms of adsorbed energy, Mulliken charge transfer, HOMO-LUMO gap and average energy gap variation. The impurity- substituted α-Cr2O3 nanostructures exhibit enhanced chlorine adsorption characteristics.