Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation
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Other documents of the author: Assis, Marcelo de; Foggi, Camila Cristina; Teodoro , Vinícius; De Campos da Costa, Joao Paulo; Silva, Carlos Eduardo; Robeldo, Thaiane; Caperucci, Priscila Fernanda; Vergani, Carlos; Borra, Ricardo Carneiro; Sorribes, Iván; Gouveia, Amanda; San-Miguel, Miguel A.; Andres, Juan; Longo, Elson
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https://doi.org/10.1016/j.apsusc.2021.148964 |
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Title
Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulationAuthor (s)
Date
2021-04-15Publisher
ElsevierISSN
0169-4332Bibliographic citation
ASSIS, Marcelo, et al. Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation. Applied Surface Science, 2021, vol. 545, p. 148964Type
info:eu-repo/semantics/articlePublisher version
https://www.sciencedirect.com/science/article/pii/S0169433221000404Version
info:eu-repo/semantics/publishedVersionSubject
Abstract
In 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 ... [+]
In 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. [-]
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Applied Surface Science, 2021, vol. 545Funder Name
Fundação de Amparo à Pesquisa do Estado de São Paulo - FAPESP | Ciencia Tecnologia e Inovacao (FINEP) | National Council for Scientific and Technological Development (CNPq) | CAPES | Universitat Jaume I | Ministerio de Ciencia, Innovación y Universidades | Ministerio de Economía, Industria y Competitividad (MINECO)
Project code
2013/07296-2 | 2016/23891-6 | 2017/12594-3 | 2019/01732-1 | 2019/13507-2 | 166281/2017-4 | UJI-B2019-30 | PGC2018094417-B-I00 | IJCI-2016-30590 | CAS19/00339
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