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Electrocatalysis of Endosulfan Based on Fe(3)O(4): An Experimental and Computational Approach

[Image: see text] The present work reports the electrocatalytic oxidation of the organochlorine pesticide endosulfan (EDS) using iron oxide (Fe(3)O(4)) nanoparticles synthesized from Callistemon viminalis leaf extracts. As a sensor for EDS, Fe(3)O(4) was combined with functionalized multiwalled carb...

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Autores principales: Uwaya, Gloria, Gumede, Njabulo Joyfull, Bisetty, Krishna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8600638/
https://www.ncbi.nlm.nih.gov/pubmed/34805680
http://dx.doi.org/10.1021/acsomega.1c03995
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author Uwaya, Gloria
Gumede, Njabulo Joyfull
Bisetty, Krishna
author_facet Uwaya, Gloria
Gumede, Njabulo Joyfull
Bisetty, Krishna
author_sort Uwaya, Gloria
collection PubMed
description [Image: see text] The present work reports the electrocatalytic oxidation of the organochlorine pesticide endosulfan (EDS) using iron oxide (Fe(3)O(4)) nanoparticles synthesized from Callistemon viminalis leaf extracts. As a sensor for EDS, Fe(3)O(4) 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 electrochemistry of EDS on the GCE/f-MWCNT/Fe(3)O(4) sensor. Based on optimized experimental conditions, the reports of analytical parameters show a limit of detection of 3.3 μM and an effective sensitivity of 0.06464 μA/μM over a range of concentrations from 0.1 to 20 μM. 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/Fe(3)O(4) 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.
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spelling pubmed-86006382021-11-19 Electrocatalysis of Endosulfan Based on Fe(3)O(4): An Experimental and Computational Approach Uwaya, Gloria Gumede, Njabulo Joyfull Bisetty, Krishna ACS Omega [Image: see text] The present work reports the electrocatalytic oxidation of the organochlorine pesticide endosulfan (EDS) using iron oxide (Fe(3)O(4)) nanoparticles synthesized from Callistemon viminalis leaf extracts. As a sensor for EDS, Fe(3)O(4) 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 electrochemistry of EDS on the GCE/f-MWCNT/Fe(3)O(4) sensor. Based on optimized experimental conditions, the reports of analytical parameters show a limit of detection of 3.3 μM and an effective sensitivity of 0.06464 μA/μM over a range of concentrations from 0.1 to 20 μM. 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/Fe(3)O(4) 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. American Chemical Society 2021-11-03 /pmc/articles/PMC8600638/ /pubmed/34805680 http://dx.doi.org/10.1021/acsomega.1c03995 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Uwaya, Gloria
Gumede, Njabulo Joyfull
Bisetty, Krishna
Electrocatalysis of Endosulfan Based on Fe(3)O(4): An Experimental and Computational Approach
title Electrocatalysis of Endosulfan Based on Fe(3)O(4): An Experimental and Computational Approach
title_full Electrocatalysis of Endosulfan Based on Fe(3)O(4): An Experimental and Computational Approach
title_fullStr Electrocatalysis of Endosulfan Based on Fe(3)O(4): An Experimental and Computational Approach
title_full_unstemmed Electrocatalysis of Endosulfan Based on Fe(3)O(4): An Experimental and Computational Approach
title_short Electrocatalysis of Endosulfan Based on Fe(3)O(4): An Experimental and Computational Approach
title_sort electrocatalysis of endosulfan based on fe(3)o(4): an experimental and computational approach
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8600638/
https://www.ncbi.nlm.nih.gov/pubmed/34805680
http://dx.doi.org/10.1021/acsomega.1c03995
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