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

Author(s)

Laier, Leticia O. ^[1] ; Assis, Marcelo ^[2] ; Foggi, Camila C. ^[2] ; Gouveia, Amanda F. ^[3] ; Vergani, Carlos E. ^[4] ; Santana, Luis C. L. ^[4] ; Cavalcante, Laecio S. ^[3] ; Andres, Juan ^[5] ; Longo, Elson ^[2]

Affiliation

^[1] Univ Estadual Paulista, Inst Quim, CDMF, LIEC, POB 355, BR-14800900 Araraquara, SP - Brazil

^[2] Univ Fed Sao Carlos, Chem Dept, CDMF, LIEC, POB 676, BR-13565905 Sao Carlos, SP - Brazil

^[3] Univ Estadual Piaui, Dept Quim, POB 381, BR-64002150 Teresina, PI - Brazil

^[4] Sao Paulo State Univ UNESP, POB 1680, BR-14801903 Araraquara, SP - Brazil

^[5] Univ Jaume I UJI, Dept Analyt & Phys Chem, Castellon de La Plana 12071 - Spain

• Document type: Journal article
• Source: THEORETICAL CHEMISTRY ACCOUNTS; v. 139, n. 7 JUN 10 2020.
• Web of Science Citations: 0

Abstract

Alpha-silver tungstate (alpha-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 alpha-Ag(2)WO(4)for antibacterial and photocatalytic activity. alpha-Ag(2)WO(4)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 alpha-Ag2WO4, based on density functional theory calculations, have highlighted several key parameters (surface dependent) that determine the antibacterial (againstStaphylococcus 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 alpha-Ag2WO4, a field that has so far remained unexplored. (AU)

• FAPESP's process: 17/13008-0 - Metallic nanoparticles-modified by in Situ real-time TEM and Femtosecond pulsed laser and incorporated into Chitosan
• Grantee: Paula Fabiana dos Santos Pereira Lima
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• FAPESP's process: 17/12594-3 - CDMF - Center for the Development of Functional Materials
• Grantee: Camila Cristina de Foggi
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 14/14171-4 - Investigation of the crystalline structure and photoluminescence, photocatalytic and antibacterial properties of the nanocrystals (Ag2-2xZnX)WO4 with (x = 0, 0.25, 0.50, 0.75 and 1) incorporated in chitosan
• Grantee: Paula Fabiana dos Santos Pereira Lima
• Support Opportunities: Scholarships in Brazil - Post-Doctoral