Analysis of Ag-DP25/PET plasmonic nano-composites as a visible-light photocatalyst for wastewater treatment: Experimental/theoretical studies, and the DFT-MB degradation mechanism

• Published in: Environmental research 2024-07, Vol.252, p.119081-119081, Article 119081
• Main Authors: Paz, C.V., Fereidooni, M., Hamd, W., Daher, E.A., Praserthdam, P., Praserthdam, S.
• Format: Article
• Language: English
• Subjects: Ag-decoration; Binder C7H9N; Methylene blue; PET substrate; TiO2 anatase-rutile; Visible-light photodegradation
• ISSN: 0013-9351; 1096-0953
• DOI: 10.1016/j.envres.2024.119081

The development of polymeric-composites Agx%DP25-PET (x = 0,1,2,3) may significantly boost the potential application of Agx%DP25 (x = 0,1,2,3) photocatalytic powders. Producing large-scale nano-composites with hybrid-surfaces, that are also flexible materials and easy to employ in a variety of environments. A set of photocatalytic nan-composites embedded with the polymeric binder poly (acrylonitrile-co-butadiene)-dicarboxy terminated (C7H9N) were performed and evaluated for wastewater treatment applications. The results reveal that the flexible polymeric composites (Agx%DP25-PET, x = 0,1,2,3) have photocatalytic activity in aqua media to degrade methylene blue (MB) under visible-light. The addition of C7H9N to immobilize photocatalytic powders on the PET surface reduces photo-generated electron-hole recombination. The materials were characterized by HR-TEM, SEM/EDX, XRD, FT-IR, UV–Vis DRS and PL. The Agx%DP25-PET (x = 0,1,2,3) photocatalytic reactions exhibited productive discoloration/degradation rates, in both aerobic (AE) and anaerobic (AN) environments. The superior photodegradation of Ag2%DP25-PET was attributed to a combination of two effects: LSPR (localized surface plasmon resonance) and Ag–TiO2/environment affinities. The findings of molecular dynamics (MD) simulation and Fukui Function (FF) based on density functional theory (DFT) provide significant insight into the photocatalytic requirements for MB discoloration/degradation. The experimental/theoretical analysis aimed to offer an in-depth understanding of medium/surface interactions on decorated TiO2 materials, as well as how these interactions affect overall degradation behavior. [Display omitted] •Photocatalytic materials Agx%DP25-PET (x = 0,1,2,3) active in visible-light.•Understanding the influence of Ag spots on DP25 surfaces localized surface plasmon resonance (LSPR) effect.•Analysis of surface/environment binding energies through MD simulation.•Degradation pathway of MB and bio-products photodegradation proposed based on highest electrophilic DFT Fukui Function index.•Alternative to produce very lightweight, low-cost photocatalytic materials for wastewater treatment.