CO Adsorption Characteristics on Impurity Substituted In2O3 Nanostructures: A Density Functional Theory Investigation

The structural stability, adsorption characteristics of CO on In2O3 base material and electronic properties of pure, N and Ga substituted cubic In2O3 nanostructures are optimized and simulated successfully using density functional theory with B3LYP/LanL2DZ basis set. The structural stabilities of In2O3 nanostructures are discussed using calculated energy. The electronic properties of In2O3 nanostructures are studied in terms of HOMO–LUMO gap, electron affinity and ionization potential. Point symmetry and dipole moment of In2O3 nanostructures are also reported. Adsorption characteristics of CO can be fine-tuned with proper substitution impurities such as N and Ga on In2O3 nanostructure. The adsorption characteristics of CO are explored with density of states and Mulliken population analysis. Moreover, nitrogen substituted In2O3 nanostructure enhances CO adsorption characteristics on In2O3 nanostructures. The proper adsorption sites of CO on cubic In2O3 nanostructures are identified and reported. The results of the present work give a clear vision on the adsorption characteristics of CO on In2O3 nanostructures.