Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation

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Autor(es): dc.contributorUniversidade Federal de São Carlos (UFSCar)-
Autor(es): dc.contributorUniversidade Estadual de Campinas (UNICAMP)-
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorUniversitat Jaume I-
Autor(es): dc.creatorAssis, Marcelo-
Autor(es): dc.creatorde Foggi, Camila Cristina-
Autor(es): dc.creatorTeodoro, Vinicius-
Autor(es): dc.creatorde Campos da Costa, João Paulo-
Autor(es): dc.creatorSilva, Carlos Eduardo-
Autor(es): dc.creatorRobeldo, Thaiane-
Autor(es): dc.creatorCaperucci, Priscila Fernanda-
Autor(es): dc.creatorVergani, Carlos Eduardo [UNESP]-
Autor(es): dc.creatorBorra, Ricardo Carneiro-
Autor(es): dc.creatorSorribes, Ivan-
Autor(es): dc.creatorGouveia, Amanda Fernandes-
Autor(es): dc.creatorSan-Miguel, Miguel Angel-
Autor(es): dc.creatorAndrés, Juan-
Autor(es): dc.creatorLongo, Elson-
Data de aceite: dc.date.accessioned2022-02-22T00:53:07Z-
Data de disponibilização: dc.date.available2022-02-22T00:53:07Z-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-04-15-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.apsusc.2021.148964-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/208328-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/208328-
Descrição: dc.descriptionIn this work, we present a joint experimental and theoretical study towards unveiling the photocatalytic (photodegradation of Rhodamine B), the antifungal (towards Candida glabrata) and cytotoxicity (against the L929 cell line) of Ag2CrO4. X-ray diffraction, Rietveld refinements, micro-Raman, UV–Visible spectroscopies, and photoluminescence emissions have been employed to characterize the as-synthetized samples by a co-precipitation method in water and ammonia. To complement and rationalize the experimental results, first-principles calculations have been performed within the framework of density functional theory. The crystal morphologies were characterized by field emission scanning electron microscopy images, while the Wulff construction, obtained by the calculated values of the surface energy, was employed to model and match the experimental images by tuning the relative stability of the exposed surfaces. This experimental and theoretical study provides a detailed understanding of the transformations of morphology and can aid in the development of the surface-dependent photocatalytic and biological activities of Ag2CrO4. We believe that our results offer new insights regarding the local coordination of superficial Ag and Cr cations on each exposed surface of the corresponding morphology, provided some general principles for material design, that dictate the properties of Ag2CrO4, a field that has so far remained unexplored.-
Descrição: dc.descriptionCentro Nacional de Processamento de Alto Desempenho em São Paulo-
Descrição: dc.descriptionCDMF Universidade Federal de São Carlos – UFSCar, P.O. Box 676-
Descrição: dc.descriptionInstitute of Chemistry State University of Campinas Unicamp-
Descrição: dc.descriptionLIA Laboratory of Applied Immunology Department of Genetics and Evolution Universidade Federal de São Carlos – UFSCar, P.O. Box 676-
Descrição: dc.descriptionFOAr-UNESP Universidade Estadual Paulista, P.O. Box 1680-
Descrição: dc.descriptionDepartment of Physical and Analytical Chemistry Universitat Jaume I-
Descrição: dc.descriptionFOAr-UNESP Universidade Estadual Paulista, P.O. Box 1680-
Idioma: dc.languageen-
Relação: dc.relationApplied Surface Science-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectAg2CrO4-
Palavras-chave: dc.subjectFirst-principles calculations-
Palavras-chave: dc.subjectMorphology-
Palavras-chave: dc.subjectPhotocatalytic and biological activities-
Palavras-chave: dc.subjectWulff construction-
Título: dc.titleSurface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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