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The first studies of optical properties (experimental and theoretical) by DFT approach of the binuclear oxalate-bridged iron complex and photocatalytic application

hal.structure.identifierLaboratory of Materials Crystal Chemistry and Applied Thermodynamics [LR15SR01]
dc.contributor.authorSELMI, Wafa
hal.structure.identifierLaboratory of Analytical Chemistry and Electrochemistry
dc.contributor.authorHOSNI, Nabil
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMARCHIVIE, Mathieu
hal.structure.identifierLaboratory of Analytical Chemistry and Electrochemistry
dc.contributor.authorMAGHRAOUI-MEHERZI, Hager
hal.structure.identifierLaboratory of Materials Crystal Chemistry and Applied Thermodynamics [LR15SR01]
dc.contributor.authorZID, Mohamed
dc.date.issued2021-03
dc.identifier.issn0022-2860
dc.description.abstractEnA new iron oxalate-phenanthroline was investigated by X-ray diffraction. Computational studies were performed using Density Functional Theory (DFT), with B3LYP functional. The crystal growth and spectroscopic analysis by FT-IR were carried out. The optical behavior of the complex was investigated by optical reflectance and transmittance measurements. The optical band gap was determined by the Tauc model, which is equal to 0.67 eV. The HOMO and LUMO analysis have been used to confirm the experimental energy band gap of the complex, which is found theoretical equal to 0.64 eV and to confirm the charge transfer occurs in the complex. Moreover, the electronegativity, hardness and softness have been calculated to get predictions about chemical behavior for the complex. The catalytic degradation of methylene-blue (MB), as an industrial pollutant, exposed to solar and xenon lamp radiation in the presence of the complex was investigated.
dc.language.isoen
dc.publisherElsevier
dc.subject.enOxalato complexes
dc.subject.enDRX DFT
dc.subject.enPhotocatalysis
dc.subject.enMethylene-blue
dc.title.enThe first studies of optical properties (experimental and theoretical) by DFT approach of the binuclear oxalate-bridged iron complex and photocatalytic application
dc.typeArticle de revue
dc.identifier.doi10.1016/j.molstruc.2020.129719
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Molecular Structure
bordeaux.page129719 (9 p.)
bordeaux.volume1228
bordeaux.peerReviewedoui
hal.identifierhal-03111255
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03111255v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Molecular%20Structure&rft.date=2021-03&rft.volume=1228&rft.spage=129719%20(9%20p.)&rft.epage=129719%20(9%20p.)&rft.eissn=0022-2860&rft.issn=0022-2860&rft.au=SELMI,%20Wafa&HOSNI,%20Nabil&MARCHIVIE,%20Mathieu&MAGHRAOUI-MEHERZI,%20Hager&ZID,%20Mohamed&rft.genre=article


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