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<p>Bisphenol A (BPA) is a common pollutant with harmful endocrine effects, necessitating removal methods. This study explores how BPA interacts with polyvinylidene fluoride (PVDF), a cost-effective material known for its BPA adsorption ability. Our research aims to determine the type of bonding, in gas and aqueous phases, by using various theoretical techniques, including total density of states (TDOS), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI). Adsorption energies corrected for basis set superposition error (BSSE) are − 70.24 kJ/mol in the gas phase and − 70.66 kJ/mol in water, obtained from the ωB97X-D/6-311G(d,p) method, indicating strong potential for BPA adsorption on PVDF, characterized by significant physisorption. The TDOS spectra reveal new electronic states in the BPA/PVDF complex, absent in pure PVDF, indicating a modification of PVDF's electronic structure upon BPA adsorption in both gas and aqueous phases. This change is driven by van der Waals forces, particularly weak hydrogen bonds, as confirmed by QTAIM and NCI analyses. These findings confirm that hydrogen bonding plays a key role in the BPA–PVDF interaction across both media.</p>

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DFT-based analysis of BPA/PVDF interactions: physisorption evidenced in gas and aqueous phases

  • 期刊论文

  • 发表日期：

    2026年3月9日

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  • Safia Bouhara,
  • Rachid Belkada,
  • Raouia Ben Sadok,
  • Vicente Timón,
  • Dalila Hammoutène

摘要

Bisphenol A (BPA) is a common pollutant with harmful endocrine effects, necessitating removal methods. This study explores how BPA interacts with polyvinylidene fluoride (PVDF), a cost-effective material known for its BPA adsorption ability. Our research aims to determine the type of bonding, in gas and aqueous phases, by using various theoretical techniques, including total density of states (TDOS), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI). Adsorption energies corrected for basis set superposition error (BSSE) are − 70.24 kJ/mol in the gas phase and − 70.66 kJ/mol in water, obtained from the ωB97X-D/6-311G(d,p) method, indicating strong potential for BPA adsorption on PVDF, characterized by significant physisorption. The TDOS spectra reveal new electronic states in the BPA/PVDF complex, absent in pure PVDF, indicating a modification of PVDF's electronic structure upon BPA adsorption in both gas and aqueous phases. This change is driven by van der Waals forces, particularly weak hydrogen bonds, as confirmed by QTAIM and NCI analyses. These findings confirm that hydrogen bonding plays a key role in the BPA–PVDF interaction across both media.