Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation
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Título
Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigationAutoría
Fecha de publicación
2020-06-10Editor
SpringerISSN
1432-881X; 1432-2234Cita bibliográfica
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-zTipo de documento
info:eu-repo/semantics/articleVersión de la editorial
https://link.springer.com/article/10.1007/s00214-020-02613-zVersión
info:eu-repo/semantics/submittedVersionPalabras clave / Materias
Resumen
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 ... [+]
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 frst-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 diferent
times. The as-synthesized microcrystals were structurally characterized by X-ray difraction, while the morphological aspects
were investigated by feld 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 ofer new insights regarding the local
coordination of superfcial 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 feld that has so far remained unexplored. [-]
Publicado en
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, núm. 7, vol. 139, (2020)Código del proyecto o subvención
PGC2018-094417-B-100 | UJI-B2019-30
Título del proyecto o subvención
Rational approaches toward the design of the new materials by combining theory and experiment (apdemat_theoexp) | Química teórica y computacional: desde la caracterización de nuevos polimorfos (estructura, estabilidad relativa, propiedades eléctricas y ópticas, transiciones de fase inducidad por presión) hasta la reactividad química (correlación entre la mecánica cuántica, la distribución electrónica y los mecanismos de reacción)
Derechos de acceso
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info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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