Abstract
ZnFe2O4 possesses an excellent gas-sensing performance, but its sensing mechanism towards different toxic gas molecules requires further exploration. In this study, the competitive adsorption and sensing properties of several toxic gases (NO2, NO, SO2, CO, H2S, and NH3) on the ZnFe2O4 (111) surface were investigated using density functional theory (DFT) calculations. The adsorption energy, charge transfer (QT), occupation function, adsorption free energy, charge density difference (CDD), and density of states (DOS) were compared. The results reveal that the ZnFe2O4 (111) surface exhibits obvious adsorption for NH3, H2S, NO2, and H2O, besides the selectivity of NH3 molecule is highest. Strong chemical interactions exist between these harmful gas molecules and the ZnFe2O4 (111) surface. This study offers valuable theoretical insights into the selective adsorption and sensing mechanism, contributing to the development of high-performance gas sensors to detect toxic gases.
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