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

Author(s)

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]

Affiliation

^[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

• Document type: Journal article
• Source: Desalination and Water Treatment; v. 227, p. 238-249, JUL 2021.
• Web of Science Citations: 0

Abstract

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)

• FAPESP's process: 17/17750-3 - Solvent Effect in NMR Parameters by ab initio Molecular Dynamics
• Grantee: Lucas Colucci Ducati
• Support Opportunities: Regular Research Grants
• FAPESP's process: 18/07308-4 - Effect of solvent on shielding tensor and coupling constant calculations of platinum (iii) dinuclear complexes via ab initio molecular dynamics
• Grantee: Patrick Rodrigues Batista
• Support Opportunities: Scholarships in Brazil - Doctorate