A theoretical–experimental study of KSr2Nb(3-x)TaxO10 (x = 0,1,2) systems as photocatalysts

• Published in: Materials letters 2023-12, Vol.353, p.135254, Article 135254
• Main Authors: Medeiros, Rayssa B., Silva, Jeronimo F., Menezes de Oliveira, Andre L., Sambrano, Julio R., Albuquerque, Anderson R., Maia, Ary S.
• Format: Article
• Language: English
• Subjects: DFT; Effective mass of charge carriers; Layered perovskites; Octahedrons distortion; Photocatalysis
• ISSN: 0167-577X; 1873-4979
• DOI: 10.1016/j.matlet.2023.135254

[Display omitted] •Intra-octahedral distortion of layered perovskites related to photocatalytic activity.•The replacement of Nb by Ta increased the intra-octahedral distortion.•Systems with higher Ta content showed lower electron/hole recombination rate. Understanding the influence of structural changes arising from electronic characteristics is a significant challenge in novel material development. The Nb(V) and Ta(V) cations are pertinent due to their similar ionic radii across various coordinations. Layered perovskites (KSr2Nb(3-x)TaxO10, where x = 0,1, and 2) were synthesized using the solid-state method. These compounds were characterized employing experimental techniques and subjected to photocatalytic testing in a model reaction. Density Functional Theory simulations were conducted, confirming experimental data accuracy and prediction reliability. Evaluation of intra and inter-octahedral distortion and charge carrier effective masses were correlated with experimental outcomes. Remarkably, substituting Nb with Ta increased photocatalytic activity, suggesting a promising avenue for tailoring material properties.