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

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115051

Indah Miftakhul Janah , Reka Mustika Sari , Faris Hermawan , Aulia Sukma Hutama , Lala Adetia Marlina

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Abstract

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.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.