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. 2022 Sep 13;23(18):10589.
doi: 10.3390/ijms231810589.

Disclosing the Biocide Activity of α-Ag2-2 xCu x WO4 (0 ≤ x ≤ 0.16) Solid Solutions

Paula Fabiana Dos Santos Pereira  1   2 , Camila Cristina De Foggi  3 , Amanda Fernandes Gouveia  2   4 , Ivo Mateus Pinatti  5 , Luís Antônio Cabral  6 , Eva Guillamon  2 , Iván Sorribes  2 , Miguel A San-Miguel  4 , Carlos Eduardo Vergani  7 , Alexandre Zirpoli Simões  8 , Edison Z da Silva  6 , Laécio Santos Cavalcante  9 , Rosa Llusar  2 , Elson Longo  1 , Juan Andrés  2
Affiliations

Disclosing the Biocide Activity of α-Ag2-2 xCu x WO4 (0 ≤ x ≤ 0.16) Solid Solutions

Paula Fabiana Dos Santos Pereira et al. Int J Mol Sci. .

Abstract

In this work, α-Ag2-2xCuxWO4 (0 ≤ x ≤ 0.16) solid solutions with enhanced antibacterial (against methicillin-resistant Staphylococcus aureus) and antifungal (against Candida albicans) activities are reported. A plethora of techniques (X-ray diffraction with Rietveld refinements, inductively coupled plasma atomic emission spectrometry, micro-Raman spectroscopy, attenuated total reflectance-Fourier transform infrared spectroscopy, field emission scanning electron microscopy, ultraviolet-visible spectroscopy, photoluminescence emissions, and X-ray photoelectron spectroscopy) were employed to characterize the as-synthetized samples and determine the local coordination geometry of Cu2+ cations at the orthorhombic lattice. To find a correlation between morphology and biocide activity, the experimental results were sustained by first-principles calculations at the density functional theory level to decipher the cluster coordinations and electronic properties of the exposed surfaces. Based on the analysis of the under-coordinated Ag and Cu clusters at the (010) and (101) exposed surfaces, we propose a mechanism to explain the biocide activity of these solid solutions.

Keywords: DFT study; biocide activity; morphology; α-Ag2−2xCuxWO4 solid solutions.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
XRD patterns of the α-Ag2−2xCuxWO4 solid solutions with x = (A) 0.00, (B) 0.005, (C) 0.01, (D) 0.02, (E) 0.04, (F) 0.08, and (G) 0.16.
Figure 2
Figure 2
Three-dimensional representation of the orthorhombic α-Ag2WO4 structure highlighting the [CuO7] and [CuO6] clusters where the Cu atom substitutions can take place at the Ag sites in the α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) structure.
Figure 3
Figure 3
XPS survey spectra of α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) solid solutions.
Figure 4
Figure 4
(A) UV–vis diffuse reflectance spectra and (B) Egap values of the α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) solid solutions.
Figure 5
Figure 5
PL emissions of the α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) solid solutions, excited at 405 nm with a krypton ion laser.
Figure 6
Figure 6
Antibacterial and antifungal activities against (A) MRSA and (B) C. albicans of the α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) solid solutions.
Figure 7
Figure 7
Calculated densities of states for the (a) undoped α-Ag2WO4, (b) α-Ag1.72Cu0.14WO4, and (c) α-Ag1.34Cu0.33WO4 models.
Figure 8
Figure 8
FE-SEM images of α-Ag2−2xCuxWO4 microcrystals: (A) x = 0.00, (B) x = 0.005, (C) x = 0.01, (D) x = 0.02, (E) x = 0.04, (F) x = 0.08, and (G) x = 0.16.
Figure 9
Figure 9
Morphology evolution as a function of the Cu2+ content along the α-Ag2−2xCuxWO4 solid solution.
Figure 10
Figure 10
Views of the (010) and (101) surfaces and the Ag1 and Ag6 sites where the substitution process of Ag+ by Cu2+ cations take place.
Figure 11
Figure 11
Density of states calculations decomposed in s (red), p (blue), and d (green) states for the (010) surface without (left) and with (right) Cu impurities.
Figure 12
Figure 12
Density functional theory investigation s (red), p (blue), and d (green) states calculated for the (101) surface without (left panel) and with (right panel) Cu impurities.
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