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A theoretical–experimental study of KSr2Nb(3-x)TaxO10 (x = 0,1,2) systems as photocatalysts

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dc.contributor.authorMedeiros, Rayssa B.
dc.contributor.authorSilva, Jeronimo F.
dc.contributor.authorMenezes de Oliveira, Andre L.
dc.contributor.authorSambrano, Julio R. [UNESP]
dc.contributor.authorAlbuquerque, Anderson R.
dc.contributor.authorMaia, Ary S.
dc.contributor.institutionFederal University of Paraíba
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionFederal University of Rio Grande do Norte
dc.date.accessioned2025-04-29T20:06:40Z
dc.date.issued2023-12-15
dc.description.abstractUnderstanding the influence of structural changes arising from electronic characteristics is a significant challenge in novel material development. The Nb(V) and Ta(V) cations are pertinent due to their similar ionic radii across various coordinations. Layered perovskites (KSr2Nb(3-x)TaxO10, where x = 0,1, and 2) were synthesized using the solid-state method. These compounds were characterized employing experimental techniques and subjected to photocatalytic testing in a model reaction. Density Functional Theory simulations were conducted, confirming experimental data accuracy and prediction reliability. Evaluation of intra and inter-octahedral distortion and charge carrier effective masses were correlated with experimental outcomes. Remarkably, substituting Nb with Ta increased photocatalytic activity, suggesting a promising avenue for tailoring material properties.en
dc.description.affiliationNPE-LACOM Federal University of Paraíba, Cidade Universitária, PB
dc.description.affiliationModeling and Molecular Simulation Group São Paulo State University, SP
dc.description.affiliationInstitute of Chemistry Federal University of Rio Grande do Norte, RN
dc.description.affiliationUnespModeling and Molecular Simulation Group São Paulo State University, SP
dc.identifierhttp://dx.doi.org/10.1016/j.matlet.2023.135254
dc.identifier.citationMaterials Letters, v. 353.
dc.identifier.doi10.1016/j.matlet.2023.135254
dc.identifier.issn1873-4979
dc.identifier.issn0167-577X
dc.identifier.scopus2-s2.0-85172717959
dc.identifier.urihttps://hdl.handle.net/11449/306604
dc.language.isoeng
dc.relation.ispartofMaterials Letters
dc.sourceScopus
dc.subjectDFT
dc.subjectEffective mass of charge carriers
dc.subjectLayered perovskites
dc.subjectOctahedrons distortion
dc.subjectPhotocatalysis
dc.titleA theoretical–experimental study of KSr2Nb(3-x)TaxO10 (x = 0,1,2) systems as photocatalystsen
dc.typeArtigopt
dspace.entity.typePublication
unesp.author.orcid0009-0009-7975-6647[1]
unesp.author.orcid0000-0002-5930-790X[6]

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