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Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles

Copper-doped ZnO nanoparticles with a dopant concentration varying from 1–7 mol% were synthesized and their structural, magnetic, and photocatalytic properties were studied using XRD, TEM, SQUID magnetometry, EPR, UV-vis spectroscopy, and first-principles methods within the framework of density func...

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Autores principales: Tsogoo, Ariunzaya, Tsedev, Ninjbadgar, Gibaud, Alain, Daniel, Philippe, Kassiba, Abdelhadi, Fukuda, Masayuki, Kusano, Yoshihiro, Azuma, Masaki, Tsogbadrakh, Namsrai, Ragchaa, Galbadrakh, Dashzeveg, Rentsenmyadag, Ganbold, Erdene-Ochir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9812019/
https://www.ncbi.nlm.nih.gov/pubmed/36686939
http://dx.doi.org/10.1039/d2ra07204a
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author Tsogoo, Ariunzaya
Tsedev, Ninjbadgar
Gibaud, Alain
Daniel, Philippe
Kassiba, Abdelhadi
Fukuda, Masayuki
Kusano, Yoshihiro
Azuma, Masaki
Tsogbadrakh, Namsrai
Ragchaa, Galbadrakh
Dashzeveg, Rentsenmyadag
Ganbold, Erdene-Ochir
author_facet Tsogoo, Ariunzaya
Tsedev, Ninjbadgar
Gibaud, Alain
Daniel, Philippe
Kassiba, Abdelhadi
Fukuda, Masayuki
Kusano, Yoshihiro
Azuma, Masaki
Tsogbadrakh, Namsrai
Ragchaa, Galbadrakh
Dashzeveg, Rentsenmyadag
Ganbold, Erdene-Ochir
author_sort Tsogoo, Ariunzaya
collection PubMed
description Copper-doped ZnO nanoparticles with a dopant concentration varying from 1–7 mol% were synthesized and their structural, magnetic, and photocatalytic properties were studied using XRD, TEM, SQUID magnetometry, EPR, UV-vis spectroscopy, and first-principles methods within the framework of density functional theory (DFT). Structural analysis indicated highly crystalline Cu-doped ZnO nanoparticles with a hexagonal wurtzite structure, irrespective of the dopant concentration. EDX and EPR studies indicated the incorporation of doped Cu(2+) ions in the host ZnO lattice. The photocatalytic activities of the Cu-doped ZnO nanoparticles investigated through the degradation of methylene blue demonstrated an enhancement in photocatalytic activity as the degradation rate changed from 9.89 × 10(−4) M min(−1) to 4.98 × 10(−2) M min(−1). By the first-principles method, our results indicated that the Cu(3d) orbital was strongly hybridized with the O(2p) state below the valence band maximum (VBM) due to covalent bonding, and the ground states of the Cu-doped ZnO is favorable for the ferromagnetic state by the asymmetry of majority and minority states due to the presence of unpaired electron.
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spelling pubmed-98120192023-01-20 Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles Tsogoo, Ariunzaya Tsedev, Ninjbadgar Gibaud, Alain Daniel, Philippe Kassiba, Abdelhadi Fukuda, Masayuki Kusano, Yoshihiro Azuma, Masaki Tsogbadrakh, Namsrai Ragchaa, Galbadrakh Dashzeveg, Rentsenmyadag Ganbold, Erdene-Ochir RSC Adv Chemistry Copper-doped ZnO nanoparticles with a dopant concentration varying from 1–7 mol% were synthesized and their structural, magnetic, and photocatalytic properties were studied using XRD, TEM, SQUID magnetometry, EPR, UV-vis spectroscopy, and first-principles methods within the framework of density functional theory (DFT). Structural analysis indicated highly crystalline Cu-doped ZnO nanoparticles with a hexagonal wurtzite structure, irrespective of the dopant concentration. EDX and EPR studies indicated the incorporation of doped Cu(2+) ions in the host ZnO lattice. The photocatalytic activities of the Cu-doped ZnO nanoparticles investigated through the degradation of methylene blue demonstrated an enhancement in photocatalytic activity as the degradation rate changed from 9.89 × 10(−4) M min(−1) to 4.98 × 10(−2) M min(−1). By the first-principles method, our results indicated that the Cu(3d) orbital was strongly hybridized with the O(2p) state below the valence band maximum (VBM) due to covalent bonding, and the ground states of the Cu-doped ZnO is favorable for the ferromagnetic state by the asymmetry of majority and minority states due to the presence of unpaired electron. The Royal Society of Chemistry 2023-01-04 /pmc/articles/PMC9812019/ /pubmed/36686939 http://dx.doi.org/10.1039/d2ra07204a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Tsogoo, Ariunzaya
Tsedev, Ninjbadgar
Gibaud, Alain
Daniel, Philippe
Kassiba, Abdelhadi
Fukuda, Masayuki
Kusano, Yoshihiro
Azuma, Masaki
Tsogbadrakh, Namsrai
Ragchaa, Galbadrakh
Dashzeveg, Rentsenmyadag
Ganbold, Erdene-Ochir
Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles
title Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles
title_full Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles
title_fullStr Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles
title_full_unstemmed Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles
title_short Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles
title_sort experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of cu-doped zno nanoparticles
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9812019/
https://www.ncbi.nlm.nih.gov/pubmed/36686939
http://dx.doi.org/10.1039/d2ra07204a
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