DFT-guided electronic modulation and interface engineering of nitrogen-rich carbon nitride nanotube arrays for enhanced electrochemical detection of metronidazole.

Authors

Yuting Qiao, Zhiyuan Wang, Yanshen Wang, Junlin Luo, Xuan Han, Bingxin Liu, Jiakuan Yang, Jingping Hu, Huijie Hou

Published in

Analytica chimica acta. Volume 1424. Pages 346258. Nov 22, 2026. Epub Sep 11, 2026.

Abstract

Developing novel metal-free nanomaterials with high electrocatalytic activity is crucial for the sensitive electrochemical detection of trace metronidazole (MTZ) contaminant. Herein, we report a template-free, supramolecular self-assembly-driven hydrothermal-pyrolysis approach for the high-yield synthesis of nitrogen-rich g-C₃N₄ nanotube arrays (gCN NTAs). This method affords nanotubes with an average diameter of 376.23 ± 151.18 nm, a nitrogen content of 74.37 at.% by XPS with a synthesis yield of 50.36%. TEM reveals a unique bilayer tubular structure with in-situ coral strip-like nanoarrays, thereby enhancing MTZ detection via aggregation-induced and local electric field effects. The gCN NTAs-based sensor exhibits a concentration-dependent signal-enhancement response toward MTZ, displaying linear ranges of 0.01-100 μM and 200-4000 μM, with correspondingly low limits of detection of 0.0168 and 0.0464 μM, limits of quantification of 0.0561 and 0.1546 μM, and high sensitivities of 0.2571 and 0.0932 μA/μM·cm². In addition, it exhibits excellent selectivity, stability, and recovery rates in real samples. Density functional theory calculations show that N-doping reduces the HOMO-LUMO gap and enhances the local negative electrostatic potential. Adsorption energy and density of states analyses support that the formation of p-π conjugation lowers the reaction energy barrier, improving interfacial electron transfer. Biosafety evaluations validate the low cytotoxicity and high biocompatibility of gCN NTAs, highlighting their outstanding potential for diverse applications.

PMID:
42887998
Bibliographic data and abstract were imported from PubMed on 17 Oct 2026.

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