| Summary: | In this work, the adsorption and sensing behavior of Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions for H<sub>2</sub>, CH<sub>4</sub>, CO<sub>2</sub>, NO, CO, and C<sub>2</sub>H<sub>4</sub> have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron density, density of states (DOS), energy band structure, frontier molecular orbital, and work function (WF) of each gas has been calculated. Furthermore, the reusability and stability of the Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions have also been studied. The results showed that Ag-doped MoSe<sub>2</sub>/ZnO heterojunctions have great potential to be a candidate of highly selective and responsive gas sensors for NO detection with excellent reusability and stability.
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