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Impact of Polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study
[Image: see text] This study addresses the formidable persistence of tetracycline (TC) in the environment and its adverse impact on soil, water, and microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9) units and the subsequent i...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10652268/ https://www.ncbi.nlm.nih.gov/pubmed/38024685 http://dx.doi.org/10.1021/acsomega.3c04625 |
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author | Agurokpon, Daniel C. Louis, Hitler Benjamin, Innocent Godfrey, Obinna C. Ghotekar, Suresh Adeyinka, Adedapo S. |
author_facet | Agurokpon, Daniel C. Louis, Hitler Benjamin, Innocent Godfrey, Obinna C. Ghotekar, Suresh Adeyinka, Adedapo S. |
author_sort | Agurokpon, Daniel C. |
collection | PubMed |
description | [Image: see text] This study addresses the formidable persistence of tetracycline (TC) in the environment and its adverse impact on soil, water, and microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9) units and the subsequent interaction with Ti-doped graphene/boron nitride (Ti@GP_BN) nanocomposites was applied as catalysts for investigating the molecular structure, adsorption, excitation analysis, and photodegradation mechanism of tetracycline within the framework of density functional theory (DFT) at the B3LYP-gd3bj/def2svp method. This study reveals a compelling correlation between the adsorption potential of the nanocomposites and their corresponding excitation behaviors, particularly notable in the fifth and seventh units of the polythiophene configuration. These units exhibit distinct excitation patterns, characterized by energy levels of 1.3406 and 924.81 nm wavelengths for the fifth unit and 1.3391 and 925.88 nm wavelengths for the seventh unit. Through exploring deeper, the examination of the exciton binding energy emerges as a pivotal factor, bolstering the outcomes derived from both UV–vis transition analysis and adsorption exploration. Notably, the calculated exciton binding energies of 0.120 and 0.103 eV for polythiophene units containing 5 and 7 segments, respectively, provide compelling confirmation of our findings. This convergence of data reinforces the integrity of our earlier analyses, enhancing our understanding of the intricate electronic and energetic interplay within these intricate systems. This study sheds light on the promising potential of the polythiophene/Ti-doped graphene/boron nitride nanocomposite as an efficient candidate for TC photodegradation, contributing to the advancement of sustainable environmental remediation strategies. This study was conducted theoretically; hence, experimental studies are needed to authenticate the use of the studied nanocomposites for degrading TC. |
format | Online Article Text |
id | pubmed-10652268 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-106522682023-10-30 Impact of Polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study Agurokpon, Daniel C. Louis, Hitler Benjamin, Innocent Godfrey, Obinna C. Ghotekar, Suresh Adeyinka, Adedapo S. ACS Omega [Image: see text] This study addresses the formidable persistence of tetracycline (TC) in the environment and its adverse impact on soil, water, and microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9) units and the subsequent interaction with Ti-doped graphene/boron nitride (Ti@GP_BN) nanocomposites was applied as catalysts for investigating the molecular structure, adsorption, excitation analysis, and photodegradation mechanism of tetracycline within the framework of density functional theory (DFT) at the B3LYP-gd3bj/def2svp method. This study reveals a compelling correlation between the adsorption potential of the nanocomposites and their corresponding excitation behaviors, particularly notable in the fifth and seventh units of the polythiophene configuration. These units exhibit distinct excitation patterns, characterized by energy levels of 1.3406 and 924.81 nm wavelengths for the fifth unit and 1.3391 and 925.88 nm wavelengths for the seventh unit. Through exploring deeper, the examination of the exciton binding energy emerges as a pivotal factor, bolstering the outcomes derived from both UV–vis transition analysis and adsorption exploration. Notably, the calculated exciton binding energies of 0.120 and 0.103 eV for polythiophene units containing 5 and 7 segments, respectively, provide compelling confirmation of our findings. This convergence of data reinforces the integrity of our earlier analyses, enhancing our understanding of the intricate electronic and energetic interplay within these intricate systems. This study sheds light on the promising potential of the polythiophene/Ti-doped graphene/boron nitride nanocomposite as an efficient candidate for TC photodegradation, contributing to the advancement of sustainable environmental remediation strategies. This study was conducted theoretically; hence, experimental studies are needed to authenticate the use of the studied nanocomposites for degrading TC. American Chemical Society 2023-10-30 /pmc/articles/PMC10652268/ /pubmed/38024685 http://dx.doi.org/10.1021/acsomega.3c04625 Text en © 2023 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 | Agurokpon, Daniel C. Louis, Hitler Benjamin, Innocent Godfrey, Obinna C. Ghotekar, Suresh Adeyinka, Adedapo S. Impact of Polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study |
title | Impact of Polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9)
Units on the Adsorption, Reactivity, and Photodegradation Mechanism
of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite
Materials: Insights from Computational Study |
title_full | Impact of Polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9)
Units on the Adsorption, Reactivity, and Photodegradation Mechanism
of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite
Materials: Insights from Computational Study |
title_fullStr | Impact of Polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9)
Units on the Adsorption, Reactivity, and Photodegradation Mechanism
of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite
Materials: Insights from Computational Study |
title_full_unstemmed | Impact of Polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9)
Units on the Adsorption, Reactivity, and Photodegradation Mechanism
of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite
Materials: Insights from Computational Study |
title_short | Impact of Polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9)
Units on the Adsorption, Reactivity, and Photodegradation Mechanism
of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite
Materials: Insights from Computational Study |
title_sort | impact of polythiophene ((c(4)h(4)s)(n); n = 3, 5, 7, 9)
units on the adsorption, reactivity, and photodegradation mechanism
of tetracycline by ti-doped graphene/boron nitride (ti@gp_bn) nanocomposite
materials: insights from computational study |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10652268/ https://www.ncbi.nlm.nih.gov/pubmed/38024685 http://dx.doi.org/10.1021/acsomega.3c04625 |
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