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

Author(s)

Medeiros, Rayssa B. ; Silva, Jeronimo F. ; de Oliveira, Andre L. Menezes ; Sambrano, Julio R. ; Albuquerque, Anderson R. ; Maia, Ary S.

• Document type: Journal article
• Source: Materials Letters; v. 353, p. 4-pg., 2023-09-30.

Abstract

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. (AU)

• FAPESP's process: 20/10380-9 - Theoretical Study of porous SiC monolayer and its applicability as a lithium-sodium node in batteries
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• FAPESP's process: 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC