DFT investigation on interaction of chlorine with In₂O₃ nanostructures

The structural, electronic, and adsorption properties of chlorine on pristine, tin-, aluminum-, and fluorine-substituted In₂O₃ nanostructures are successfully optimized and computed using density functional theory along with the B2LYP/LanL2DZ basis set. The electronic properties of pristine, tin-, aluminum-, and fluorine-substituted In₂O₃ nanostructures are discussed in terms of ionization potential, HOMO-LUMO gap, and electron affinity. The dipole moment and point symmetry group of In₂O₃ nanostructures are also reported. The structural stability of pristine, tin-, aluminum-, and fluorine-substituted In₂O₃ nanostructures are investigated in terms of formation energy. The adsorption properties of chlorine on In₂O₃ are studied and the most appropriate adsorption sites of Cl₂ on In₂O₃ nanostructures are reported. The adsorption properties of hydrogen on In₂O₃ nanostructures are also investigated and inferred that In₂O₃ exhibits good sensing characteristics towards hydrogen. The adsorbed energy, HOMO-LUMO gap, Mulliken population analysis, and average energy gap variation are used to identify the prominent adsorption site of Cl₂ on In₂O₃ material. The substitution of fluorine in In₂O₃ nanostructures enhances the Cl₂ adsorption properties in the mixed gas atmosphere. (author)