Photocatalytic behavior of Ba(Sb/Ta)2O6 perovskite for reduction of organic pollutants: Experimental and DFT correlation

• Published in: Journal of the Taiwan Institute of Chemical Engineers 2021-05, Vol.122, p.201-209
• Main Authors: Patil, Madhuri S., Kitchamsetti, Narasimharao, Mulani, Sameena R., Rondiya, Sachin R., Deshpande, Nishad G., Patil, Ranjit A., Cross, Russell W., Dzade, Nelson Y., Sharma, Kirankumar K., Patil, Pramod S., Ma, Yuan-Ron, Cho, Hyung Koun, Devan, Rupesh S.
• Format: Article
• Language: English
• Subjects: Ba(Sb/Ta)2O6 perovskite; DFT; Organic pollutant; Photocatalytic dye degradation; XPS
• ISSN: 1876-1070; 1876-1089
• DOI: 10.1016/j.jtice.2021.04.032

•Synthesis of closely packed 2D hexagonal plates accompanied by clusters of Ba(Sb/Ta)2O6 (BSTO) nanoparticles using a simple polymerizable complex method.•Excellent photocatalytic activities of BSTO for removal of organic dyes under visible light irradiation.•The experimental and DFT correlation of visible-light-driven photocatalytic activities of BSTO. We have synthesized closely packed hexagonal 2D plates and clustered nanoparticle morphologies of Ba(Sb/Ta)2O6 (BSTO) perovskite via the polymerizable complex method for photocatalytic dye degradation activities. The BSTO crystallized in a hexagonal structure. The presence of Ba2+, Sb5+, Ta5+, and O2− chemical states identified from XPS confirmed the formation of mixed Ba(Sb/Ta)2O6 phase accompanied with a minor amount of TaOx. Furthermore, BSTO showed excellent photocatalytic activity for the degradation of various organic dyes. The kinetic studies revealed 65.9%, 77.3%, 89.8%, and 84.2%, of Crystal Violet (CV), Methylene Blue (MB), Rhodamine blue (RhB), and Methylene Orange (MO), respectively, after irradiation of 180 min without using a cocatalyst. The formation of O2− and OH−surface radicals, which are believed to facilitate the degradation of the dyes, are unveiled through first-principles Density Functional Theory (DFT) calculations and scavenging studies. Our results suggest that BSTO holds promise as an excellent photocatalyst with better degradation efficiency for various organic dyes. The closely packed 2D hexagonal plates (left upper panel) accompanied by clustered nanoparticles (left lower panel) of Ba(Sb/Ta)2O6 perovskite enhances the formation of superoxide and hydroxyl radicals, which boost the visible light driven photocatalytic degradation of organic dye (right panel). [Display omitted]