Theoretical DFT Screening of a Nb₂CO₂-NbSSe Heterointerface for NH₃ and CO₂ Sensing in Animal Husbandry Environments:...

In the animal husbandry environment, monitoring harmful gases is essential for maintaining animal health and regulating growth conditions. However, conventional gas sensors often suffer from poor selectivity, high operating temperatures, and limited reversibility. In this work, a Nb₂CO₂-NbSSe heterointerface was theoretically designed and investigated by density functional theory as a candidate system for gas-sensing-related screening. The results show that this heterointerface exhibits gas-dependent adsorption behavior with improved selectivity. NO₂ and SO₂ display very strong adsorption, with desorption times of 3.23 × 10³⁸ s and 8.44 × 10³³ s at 298 K, respectively, indicating potential for adsorption-related applications. In contrast, clear temperature-regulated sensing windows were identified for CO₂ and NH₃/CO₂ shows a desorption time of 5.93 s at 298 K, while NH₃ reaches 13.17 s at 398 K, both suitable for reversible sensing. Although C₂H₄ and H₂S exhibit acceptable desorption times at 498 K, their response differences are too small for effective selective detection. These results suggest that Nb₂CO₂-NbSSe is a promising theoretical candidate for selective gas-sensing-related applications in the animal husbandry environment.