H2S Adsorption Characteristics on Cu2O Nanostructures: A First-Principles Study

摘要

The electronic properties, structural stability and adsorption characteristics of H2S on pure, N, Ni and Zn substituted Cu2O nanostructures are optimized and simulated successfully with the help of density functional theory along with B3LYP/LanL2DZ basis set. The electronic properties of all the possible combinations of Cu2O nanostructures are analyzed in terms of ionization potential, HOMO-LUMO gap and electron affinity. Using formation energy, structural stability of Cu2O nanostructures are studied. The adsorption characteristics of H2S can be enhanced by substitution of proper impurities such as N, Ni and Zn in Cu2O nanostructures. The key parameters such as adsorbed energy, Mulliken population, average energy gap variation and density of states spectrum are used to identify adsorption characteristics of H2S on Cu2O base material. The information provides an insight to tailor Cu2O nanostructures and to enhance the adsorption characteristics of H2S, which can be used efficiently as H2S sensor.