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Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation

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Abstract

Alpha-silver tungstate (α-Ag2WO4) has attracted much attention in recent years due to its unique crystal and electronic structures, which are suitable for a wide range of applications. This work presents a more realistic study, based on first-principles calculations and experimental results, of the potential of α-Ag2WO4 for antibacterial and photocatalytic activity. α-Ag2WO4 material has been successfully synthesized by a coprecipitation method and subjected to microwave irradiation for different times. The as-synthesized microcrystals were structurally characterized by X-ray diffraction, while the morphological aspects were investigated by field emission scanning electron microscopy. The experimental studies and theoretical simulations of α-Ag2WO4, based on density functional theory calculations, have highlighted several key parameters (surface dependent) that determine the antibacterial (against Staphylococcus aureus) and photocatalytic activity (for the degradation of rhodamine B) and provided some general principles for material design. We believe that our results offer new insights regarding the local coordination of superficial Ag and W atoms (i.e. clusters) on each exposed surface of the corresponding morphology, that dictate the antibacterial and photocatalytic activities of α-Ag2WO4, a field that has so far remained unexplored.

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Abbreviations

ROS:

Reactive oxygen species

DFT:

Density functional theory

FE-SEM:

Field emission scanning electron microscopy

XRD:

X-ray diffraction

PL:

Photoluminescence

RhB:

Rhodamine B

CP:

Coprecipitation

UV–Vis:

Ultraviolet–Visible

MR:

Micro-Raman

BET:

Brunauer–Emmett–Teller

MIC:

Minimum inhibitory concentration

MBC:

Minimum bactericidal concentration

ICSD:

Inorganic crystal structure database

FWHM:

Full width at half maximum

VB:

Valence band

CB:

Conduction band

CFU:

Colony forming unit

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Acknowledgements

This work was supported financially by Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP 2013/07296-2, 2014/14171-4, 2017/13008-0, 2017/12594-3), Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq 150949/2018-9). J.A. acknowledges Universitat Jaume I for project, UJI-B2019-30, and Ministerio de Ciencia, Innovación y Universidades (Spain) project PGC2018-094417-B-I00 for supporting this research financially. We also wish to thank the Servei d’Informática, Universitat Jaume I, for their generous allocation of computer time. The valuable help of Lourdes Gracias from the UJI for the help in making calculations on the electronic structure and Enio Longo in improving the final versions of the figures is also acknowledged.

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Authors and Affiliations

  1. CDMF, LIEC, Instituto de Química, Universidade Estadual Paulista, P.O. Box 355, Araraquara, SP, 14800-900, Brazil

    Leticia O. Laier

  2. CDMF, LIEC, Chemistry Department, Federal University of São Carlos, P.O. Box 676, São Carlos, SP, 13565-905, Brazil

    Marcelo Assis, Camila C. Foggi & Elson Longo

  3. Departamento de Química, Universidade Estadual do Piauí, P.O. Box 381, Teresina, PI, CEP 64002-150, Brazil

    Amanda F. Gouveia & Laécio S. Cavalcante

  4. São Paulo State University (UNESP), P.O. Box 1680, Araraquara, SP, 14801-903, Brazil

    Carlos E. Vergani & Luís C. L. Santana

  5. Department of Analytical and Physical Chemistry, Universitat Jaume I (UJI), 12071, Castelló de la Plana, Spain

    Juan Andrés

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  1. Leticia O. Laier
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Laier, L.O., Assis, M., Foggi, C.C. et al. Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation. Theor Chem Acc 139, 108 (2020). https://doi.org/10.1007/s00214-020-02613-z

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