DFT‑Elucidated α-ZrP/Phosphorus-Nitrogen Co-Doped Hollow Carbon Spheres Composite for Highly Sensitive Electrochemical Detection of Moxifloxacin
Abstract
Abstract The widespread use of moxifloxacin (MOX) has raised concerns over its environmental residues, highlighting the need for reliable trace detection methods. Herein, we report an electrochemical sensor based on an α‑ZrP/phosphorus‑nitrogen co‑doped hollow carbon spheres (α‑ZrP/PNHC) composite, where PNHC serves as a conductive scaffold to disperse α‑ZrP nanosheets and provide abundant transport pathways. DFT computations indicate that phosphorus atoms substitute into the carbon sites at the shoulder position next to pyridinic‑N, thereby injecting electrons into the carbon lattice and gently lowering the Lewis basicity of those pyridinic‑N centers. For the P‑doped pyridinic‑N site, the calculated adsorption energy amounts to − 0.745 eV, representing a moderate and ideal strength for stable enrichment without active site locking. Importantly, XPS data experimentally corroborate these findings: after P‑doping, the fraction of pyridinic‑N rises markedly from 29.90% to 38.04%, while pyrrolic‑N decreases from 27.50% to 24.80%. This enrichment of pyridinic‑N, together with its moderate adsorption energy and open configuration, provides the ideal balance between stable enrichment and active site accessibility. Owing to these synergistic structural and electronic effects, the α‑ZrP/PNHC/GCE sensor delivers a broad linear detection interval (0.03–10 µM), a low limit of detection (0.015 µM), outstanding selectivity, acceptable reproducibility, and reliable stability. Recovery…
Read the paper
Related studies
- Synthesis, In Vitro and In Silico Molecular Docking Studies of Novel Phthalimide–Pyrimidine Hybrid Analogues to Thalidomide as Potent Antitubercular Agents
- Exploring the inhibitory performance of expired moxifloxacin and norfloxacin on copper corrosion in saline environment
- Molecular investigation of antimicrobial peptides against Helicobacter pylori proteins using a peptide-protein docking approach
- Screening of novel narrow-spectrum benzofuroxan derivatives for the treatment of multidrug-resistant tuberculosis through in silico, in vitro, and in vivo approaches
- Synthesis, Characterization, Anticancer, Antioxidant, and In Silico Evaluation of Semicarbazides and Thiosemicarbazides
- Fast and accurate prediction of drug induced proarrhythmic risk with sex specific cardiac emulators
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.