Autor(es)

do Nascimento Passini, Luan ; Oliveira Mattos, Bianca ; de Bona, Jessica ; Lacerda, Luis Henrique da Silveira ; Rodrigues-Filho, Ubirajara Pereira ; Ferreira-Neto, Elias Paiva ; Manzani, Danilo

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry C; v. 129, n. 37, p. 14-pg., 2025-09-09.

Resumo

Lead-free halide double perovskites (A2BIBIIIX6) have recently emerged as promising candidates in photocatalysis, demonstrating potential for applications such as CO2 photoreduction, H2 evolution, and organic pollutant degradation. However, the influence of monovalent metal cation composition, particularly Ag+ and Na+, on their photoactivity performance remains poorly understood, and their behavior in aqueous media has been insufficiently explored. In this study, we synthesized double perovskites, Cs2Ag x Na1-x BiCl6, with varying Ag/Na ratios and systematically evaluated their photocatalytic activity in both aqueous and ethanolic environments. Density Functional Theory (DFT) simulations were conducted to analyze their electronic structures and charge carrier stability. By correlating experimental characterization, theoretical calculations, and photocatalytic performance, we uncovered critical insights into the role of Ag+ and Na+ in tuning the photoactivity of these lead-free perovskites. Our results indicate that increasing the Ag+ content reduces the intrinsic photocatalytic activity of Bi-based double perovskites in ethanolic media, a trend attributed to changes in charge carrier stability, according to DFT. In contrast, the opposite effect was observed in aqueous media, where higher Ag+ concentrations enhanced photocatalytic performance. This behavior was linked to the complete structural conversion of the perovskite in water, leading to the in situ formation of a BiOCl/AgCl heterojunction with superior photocatalytic properties. These findings offer valuable insights into the interplay between composition, water stability, and photocatalytic efficiency, providing a foundation for the rational design of advanced photocatalysts derived from lead-free metal halide double perovskites. (AU)

• Processo FAPESP: 22/08020-0 - Nanocompósitos antimicrobianos de hidroxiuretanas com ácidos inorgânico
• Beneficiário: Ubirajara Pereira Rodrigues Filho
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 21/08111-2 - Materiais conversores de luz à base de terras raras: marcadores luminescentes, sensores e amplificadores ópticos
• Beneficiário: Hermi Felinto de Brito
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 22/11983-4 - Espectroscopias com intensificação de sinal: nanomateriais, teoria e simulação computacional
• Beneficiário: Mauro Carlos Costa Ribeiro
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 18/19785-1 - CO2 como matéria-prima para materiais híbridos multifuncionais: uma colaboração para aumentar a sustentabilidade de processos industriais
• Beneficiário: Ubirajara Pereira Rodrigues Filho
• Modalidade de apoio: Auxílio à Pesquisa - Programa de Pesquisa sobre Mudanças Climáticas Globais - Regular