A DFT study of doped first-row transition metals on Si12C12 nanocages as promising nanosensors for detecting volatile amines of fish spoilage

This study explores the potential of transition metal-doped Si12C12 nanocages for detecting volatile amines released during fish spoilage, using density functional theory (ωB97XD). The analysis focuses on structural stability, electronic properties, adsorption mechanisms, thermodynamics, sensitivity, and selectivity. Results indicate that TM doping enhances the adsorption of amines, with most interactions being spontaneous and exothermic. The trimethylamine∙∙∙TiSi11C12 complex exhibits particularly favorable thermodynamic properties. Sensitivity tests reveal that Cr, Cu, and Zn-doped nanocages demonstrate high responsiveness to trimethylamine at room temperature, with significant electronic property shifts upon adsorption. These findings highlight the potential of TM-doped Si12C12 nanocages as effective, selective, and sensitive sensors for monitoring volatile amines, aiding food quality control and fish freshness assessment. The study provides a theoretical basis for designing Si12C12-based gas sensors, contributing to advancements in food safety technology.