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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| Veröffentlicht in: | RSC advances 2023-01, Vol.13 (2), p.1256-1266 |
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| creator | 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 |
| 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
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
M min
to 4.98 × 10
M min
. 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. |
| doi_str_mv | 10.1039/d2ra07204a |
| format | Article |
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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
M min
to 4.98 × 10
M min
. 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.</description><identifier>ISSN: 2046-2069</identifier><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/d2ra07204a</identifier><identifier>PMID: 36686939</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Catalytic activity ; Copper ; Density functional theory ; Dopants ; Ferromagnetism ; First principles ; Magnetic measurement ; Magnetic properties ; Methylene blue ; Nanoparticles ; Photocatalysis ; Photodegradation ; Structural analysis ; Superconducting quantum interference devices ; Valence band ; Wurtzite ; Zinc oxide</subject><ispartof>RSC advances, 2023-01, Vol.13 (2), p.1256-1266</ispartof><rights>This journal is © The Royal Society of Chemistry.</rights><rights>Copyright Royal Society of Chemistry 2023</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c395t-57b23bd0cd293fe19cc9c4856d2d2c0ba9f9d9ae8e28a6e2643195429b50195d3</citedby><cites>FETCH-LOGICAL-c395t-57b23bd0cd293fe19cc9c4856d2d2c0ba9f9d9ae8e28a6e2643195429b50195d3</cites><orcidid>0000-0002-3153-9602 ; 0000-0002-8378-321X ; 0000-0002-6675-7642 ; 0000-0001-7094-9922</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,864,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/36686939$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Tsogoo, Ariunzaya</creatorcontrib><creatorcontrib>Tsedev, Ninjbadgar</creatorcontrib><creatorcontrib>Gibaud, Alain</creatorcontrib><creatorcontrib>Daniel, Philippe</creatorcontrib><creatorcontrib>Kassiba, Abdelhadi</creatorcontrib><creatorcontrib>Fukuda, Masayuki</creatorcontrib><creatorcontrib>Kusano, Yoshihiro</creatorcontrib><creatorcontrib>Azuma, Masaki</creatorcontrib><creatorcontrib>Tsogbadrakh, Namsrai</creatorcontrib><creatorcontrib>Ragchaa, Galbadrakh</creatorcontrib><creatorcontrib>Dashzeveg, Rentsenmyadag</creatorcontrib><creatorcontrib>Ganbold, Erdene-Ochir</creatorcontrib><title>Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles</title><title>RSC advances</title><addtitle>RSC Adv</addtitle><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
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
M min
to 4.98 × 10
M min
. 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.</description><subject>Catalytic activity</subject><subject>Copper</subject><subject>Density functional theory</subject><subject>Dopants</subject><subject>Ferromagnetism</subject><subject>First principles</subject><subject>Magnetic measurement</subject><subject>Magnetic properties</subject><subject>Methylene blue</subject><subject>Nanoparticles</subject><subject>Photocatalysis</subject><subject>Photodegradation</subject><subject>Structural analysis</subject><subject>Superconducting quantum interference devices</subject><subject>Valence band</subject><subject>Wurtzite</subject><subject>Zinc oxide</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNpdkctKxDAUhoMozqBufAAJuBGxmkubNsthvMKAILpxU06TVDt0kpqkoK_gUxvHC2I25_zky38O-RHap-SUEi7PNPNASkZy2EDTVETGiJCbf_oJ2gthSdIRBWWCbqMJF6ISkssper94HYzvVsZG6DFYjaHBne1i53CIo-5MwM7i-GyS9KOKo4f-BK_gyZrYqRM8PLvoFKTXb2u9trCxa0DFZJxMB-_SiLh2avF8zHTSGj_aW2zBugHSnepN2EVbLfTB7H3XHfRweXE_v84Wt1c389kiU1wWMSvKhvFGE6WZ5K2hUimp8qoQmmmmSAOylVqCqQyrQBgmck5lkTPZFCQ1mu-goy_ftNjLaEKsV11Qpu_BGjeGmpWiqigraZXQw3_o0o3epu0-qaIkBa3yRB1_Ucq7ELxp6yH9KPi3mpL6M6T6nN3N1iHNEnzwbTk2K6N_0Z9I-AcvHI34</recordid><startdate>20230103</startdate><enddate>20230103</enddate><creator>Tsogoo, Ariunzaya</creator><creator>Tsedev, Ninjbadgar</creator><creator>Gibaud, Alain</creator><creator>Daniel, Philippe</creator><creator>Kassiba, Abdelhadi</creator><creator>Fukuda, Masayuki</creator><creator>Kusano, Yoshihiro</creator><creator>Azuma, Masaki</creator><creator>Tsogbadrakh, Namsrai</creator><creator>Ragchaa, Galbadrakh</creator><creator>Dashzeveg, Rentsenmyadag</creator><creator>Ganbold, Erdene-Ochir</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-3153-9602</orcidid><orcidid>https://orcid.org/0000-0002-8378-321X</orcidid><orcidid>https://orcid.org/0000-0002-6675-7642</orcidid><orcidid>https://orcid.org/0000-0001-7094-9922</orcidid></search><sort><creationdate>20230103</creationdate><title>Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles</title><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></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c395t-57b23bd0cd293fe19cc9c4856d2d2c0ba9f9d9ae8e28a6e2643195429b50195d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Catalytic activity</topic><topic>Copper</topic><topic>Density functional theory</topic><topic>Dopants</topic><topic>Ferromagnetism</topic><topic>First principles</topic><topic>Magnetic measurement</topic><topic>Magnetic properties</topic><topic>Methylene blue</topic><topic>Nanoparticles</topic><topic>Photocatalysis</topic><topic>Photodegradation</topic><topic>Structural analysis</topic><topic>Superconducting quantum interference devices</topic><topic>Valence band</topic><topic>Wurtzite</topic><topic>Zinc oxide</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tsogoo, Ariunzaya</creatorcontrib><creatorcontrib>Tsedev, Ninjbadgar</creatorcontrib><creatorcontrib>Gibaud, Alain</creatorcontrib><creatorcontrib>Daniel, Philippe</creatorcontrib><creatorcontrib>Kassiba, Abdelhadi</creatorcontrib><creatorcontrib>Fukuda, Masayuki</creatorcontrib><creatorcontrib>Kusano, Yoshihiro</creatorcontrib><creatorcontrib>Azuma, Masaki</creatorcontrib><creatorcontrib>Tsogbadrakh, Namsrai</creatorcontrib><creatorcontrib>Ragchaa, Galbadrakh</creatorcontrib><creatorcontrib>Dashzeveg, Rentsenmyadag</creatorcontrib><creatorcontrib>Ganbold, Erdene-Ochir</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tsogoo, Ariunzaya</au><au>Tsedev, Ninjbadgar</au><au>Gibaud, Alain</au><au>Daniel, Philippe</au><au>Kassiba, Abdelhadi</au><au>Fukuda, Masayuki</au><au>Kusano, Yoshihiro</au><au>Azuma, Masaki</au><au>Tsogbadrakh, Namsrai</au><au>Ragchaa, Galbadrakh</au><au>Dashzeveg, Rentsenmyadag</au><au>Ganbold, Erdene-Ochir</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles</atitle><jtitle>RSC advances</jtitle><addtitle>RSC Adv</addtitle><date>2023-01-03</date><risdate>2023</risdate><volume>13</volume><issue>2</issue><spage>1256</spage><epage>1266</epage><pages>1256-1266</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><abstract>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
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
M min
to 4.98 × 10
M min
. 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.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>36686939</pmid><doi>10.1039/d2ra07204a</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0002-3153-9602</orcidid><orcidid>https://orcid.org/0000-0002-8378-321X</orcidid><orcidid>https://orcid.org/0000-0002-6675-7642</orcidid><orcidid>https://orcid.org/0000-0001-7094-9922</orcidid><oa>free_for_read</oa></addata></record> |
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| language | eng |
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| source | DOAJ Directory of Open Access Journals; PubMed Central Open Access; EZB-FREE-00999 freely available EZB journals; PubMed Central |
| subjects | Catalytic activity Copper Density functional theory Dopants Ferromagnetism First principles Magnetic measurement Magnetic properties Methylene blue Nanoparticles Photocatalysis Photodegradation Structural analysis Superconducting quantum interference devices Valence band Wurtzite Zinc oxide |
| title | Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles |
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