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

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 photocatalyst 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 pure 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 cocatalyst. The formation of and OH-surface radicals, which are believed to facilitate the degradation of the dyes, is 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 data underpinning the work is available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 18 datasheets named according to their Figure numbers as they appear in the manuscript. The experimental data for XRD, XPS, and UV-Visible absorption spectra for photocatalytic degradation are provided. The data for the optimized structures of the bulk BSTO, BSTO(100) surface, and those for O2, H2O adsorption, and dissociation are also given. The projected density of states (PDOS) data for the bulk BSTO is also provided.

Research results based upon these data are published at https://doi.org/10.1016/j.jtice.2021.04.032