Catalytic activity of Cu₄-cluster to adsorb H₂S gas: h-BN nanosheet

We have investigated the electronic properties, adsorptions strength and charge transfer using first principles calculations using density functional theory (DFT). The hexagonal boron nitride (h-BN) substrate shows metallic behavior, which helps to enhance the absorption process. The adsorption of three different orientations (S, D and T) of the H₂S gas molecules to analyze the maximum adsorption strength from them onto a copper cluster (Cu₄) based on h-BN nanosheet. The maximum adsorption energy of the H₂S gas molecule is -1.50 eV for the S orientation and for D and U, it is -0.71 eV and -0.78 eV, respectively. The results show that Cu₄ cluster helps to capture H₂S gas from the environment and results are useful for the cleaning environment from the toxic gases.