New insights into bisphenol A removal from water applying experimental and theoretical studies

Autor(es)

Konzen, R. A. ^[1] ; Batista, P. R. ^[2] ; Ducati, L. C. ^[2] ; Souza, T. E. A. ^[1] ; Cavalcante, L. C. ^[1] ; Santos, C. E. ^[3] ; Bassetti, F. J. ^[1] ; Rodrigues, P. C. ^[1] ; Coral, L. A. ^[1]

Afiliação do(s) autor(es)

^[1] Fed Univ Technol Parana UTFPR, Acad Dept Chem & Biol, Campo Comprido, BR-81280340 Curitiba, Parana - Brazil

^[2] Univ Sao Paulo Sao Paulo USP, Dept Fundamental Chem, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP - Brazil

^[3] Fed Univ Santa Maria UFSM, Dept Environm Engn & Technol, Sete Setembro, BR-98400000 Frederico Westphalen, RS - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Desalination and Water Treatment; v. 227, p. 238-249, JUL 2021.
• Citações Web of Science: 0

Resumo

Bisphenol A (BPA) is used worldwide as a monomer in the production of polycarbonates and epoxy resins. It has been receiving growing attention over the years, as exposure to even low concentrations of this endocrine disruptor is being linked to serious health problems. This study aims to investigate the efficiency of powdered activated carbon (PAC) in removing BPA from water, as well as to apply a computational simulation to understand the behavior of BPA in solution and its interaction with a generic carbonaceous surface. In the adsorption studies, the mass of adsorbent (0.01-0.04 g) and the solution pH (2-12) were varied in order to understand their influence over the adsorption capacity (q(e)) of PAC. Pseudo-first-order, pseudo-second-order, and intraparticle diffusion were employed to evaluate kinetic data. Langmuir, Freundlich, Dubinin-Radushkevich, and Redlich-Peterson isotherm models were applied. A theoretical study using density functional theory (DFT) showed that adsorption is mainly caused by C-H center dot center dot center dot O, C-H center dot center dot center dot pi, lone-pair center dot center dot center dot pi and pi center dot center dot center dot pi interactions. Equilibrium was reached after 120 min, with PAC removing a total of 96.68% of BPA. The best condition was achieved using 0.01 g at pH 9 and 298 K (246.20 mg/g). Good fittings to Dubinin-Raduschkevich (R-2 = 0.985) and to Langmuir (R-2 = 0.925) models were achieved, with a calculated maximum monolayer adsorption capacity (q(max)) of 367.88 mg/g. (AU)

• Processo FAPESP: 17/17750-3 - Efeito do Solvente em Parâmetros Espectroscópicos de RMN por Dinâmica Molecular ab initio
• Beneficiário: Lucas Colucci Ducati
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 18/07308-4 - Efeito do solvente em cálculos de tensor blindagem e constante de acoplamento de complexos dinucleares de platina (III) via dinâmica molecular ab initio
• Beneficiário: Patrick Rodrigues Batista
• Modalidade de apoio: Bolsas no Brasil - Doutorado