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

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 O-2 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. (c) 2021 The Authors. Published by Elsevier B.V. on behalf of Taiwan Institute of Chemical Engineers. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/)

Automated summary

The study successfully synthesized closely packed hexagonal 2D plates and clustered nanoparticle morphologies of BSTO perovskite using the polymerizable complex method. BSTO exhibited excellent photocatalytic degradation activity for various organic dyes, and the formation of surface radicals was revealed through first-principles DFT calculations and scavenging studies, suggesting its potential as a promising photocatalyst with better degradation efficiency.