Abstract
DFT calculations at the B3LYP/LanL2DZ level of theory were utilized to investigate the adsorption of H2S and SO2 gases on the electronic properties of CuO-ZnO heterojunction structures. The results were demonstrated from the standpoint of adsorption energies (E-ads), the density of states (DOS), and NBO atomic charges. The obtained values of the adsorption energies indicated the chemisorption of the investigated gases on CuO-ZnO heterojunction. The adsorption of H2S and SO2 gases reduced the HOMO-LUMO gap in the Cu2Zn10O12 cluster by 4.98% and 43.02%, respectively. This reveals that the Cu2Zn10O12 cluster is more sensitive to the H2S gas than the SO2 gas. The E-ads values for SO2 and H2S were -2.64 and -1.58 eV, respectively. Therefore, the Cu2Zn10O12 cluster exhibits a higher and faster response-recovery time to H2S than SO2. Accordingly, our results revealed that CuO-ZnO heterojunction structures are promising candidates for H2S- and SO2-sensing applications.