Electrocatalysis of Endosulfan Based on Fe3O4: An Experimental and Computational Approach
| Autor: | Gloria Ebube Uwaya, Njabulo J. Gumede, Krishna Bisetty |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Detection limit
Materials science General Chemical Engineering 30102 Electroanalytical Chemistry Analytical chemistry General Chemistry Electrocatalyst Electrochemistry Article Dielectric spectroscopy Chemistry Adsorption Computational Chemistry FOS: Chemical sciences Electrode Differential pulse voltammetry Cyclic voltammetry Molecular Biology QD1-999 30604 Electrochemistry |
| Zdroj: | ACS Omega, Vol 6, Iss 45, Pp 30515-30525 (2021) ACS Omega |
| ISSN: | 2470-1343 |
| Popis: | The present work reports the electrocatalytic oxidation of the organochlorine pesticide endosulfan (EDS) using iron oxide (Fe3O4) nanoparticles synthesized from Callistemon viminalis leaf extracts. As a sensor for EDS, Fe3O4 was combined with functionalized multiwalled carbon nanotubes (f-MWCNTs) on a glassy carbon electrode (GCE). Cyclic voltammetry, electrochemical impedance spectroscopy, and the differential pulse voltammetry experiment were conducted to investigate the electro?chemistry of EDS on the GCE/f-MWCNT/Fe3O4 sensor. Based on optimized experimental conditions, the reports of analytical parameters show a limit of detection of 3.3 ��M and an effective sensitivity of 0.06464 ��A/ ��M over a range of concentrations from 0.1 to 20 ��M. With the proposed method, we were able to demonstrate recoveries between 94 and 110% for EDS determinations in vegetables. Further, a series of computational modeling studies were carried out to better understand the EDS surface adsorption phenomenon on the GCE/f-MWCNT/ Fe3O4 sensor. The highest occupied molecular orbital���lowest unoccupied molecular orbital (HOMO���LUMO) energy gap (���5.18 eV) computed by density functional theory (DFT) supports the layer-by-layer electrode modification strategy���s charge transfer and stability. Finally, transition state modeling was able to predict and confirm the mechanism of endosulfan oxidation. |
| Databáze: | OpenAIRE |
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