Document Type

Article

Publication Date

12-2026

Department

Department of Physics

Abstract

Early detection of volatile organic compounds (VOCs) produced during microbial decomposition is crucial for preventing water-quality deterioration and disease outbreaks in intensive shrimp aquaculture. Herein, spin-polarized, van der Waals-corrected density functional theory, combined with thermodynamic and electronic transport analyses, was used to investigate the surface chemistry and sensing properties of pristine and transition-metal-functionalized MoSi2N4 monolayers toward dimethylamine (DMA), trimethylamine (TMA), and dimethyl sulfide (DMS). The pristine monolayer interacts weakly with these VOCs, whereas Ni-atom functionalization strengthens adsorption and provides the most promising sensing performance among the systems studied. This improvement is associated with Ni-induced electronic states that enhance adsorbate–surface orbital hybridization, alter the work function, and produce measurable changes in the calculated current–voltage (I-V) response. Langmuir adsorption analysis predicts higher equilibrium surface coverage, while the effects of humidity and interfering gases on the predicted response are limited. The distinct I-V responses to DMA, TMA, and DMS suggest a route to distinguishing these compounds. Together, the adsorption, surface-coverage, and transport results identify Ni-functionalized MoSi2N4 as a promising material for experimental evaluation in chemiresistive sensors for shrimp-pond monitoring.

Publisher's Statement

© 2026 The Authors. Published by Elsevier Ltd. Publisher’s version of record: 10.1016/j.mtchem.2026.104133

Publication Title

Materials Today Chemistry

Creative Commons License

Creative Commons Attribution 4.0 International License
This work is licensed under a Creative Commons Attribution 4.0 International License.

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