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

The structural stability, electronic and adsorption properties of chlorine on pristine, Zn, W and N-substituted alpha-Cr2O3 nanostructures are successfully optimized and simulated with the help of density functional theory utilizing B3LYP/ LanL2DZ basis set. The structural stability of alpha-Cr2O3 nanostructures are discussed in terms of formation energy. The electronic properties of pristine, Zn, W and N-substituted alpha-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 alpha-Cr2O3 nanostructures are reported. The adsorption characteristics of Cl-2 on alpha-Cr2O3 materials are investigated and the prominent adsorption sites of Cl-2 on alpha-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 Cl-2 on alpha-Cr2O3 base material. The substitution of impurities such as Zn, W and N in alpha-Cr2O3 nanostructures enhances the Cl-2 adsorption characteristics in the mixed gas environment.