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<p>A family of environmental pollutants known as per-and polyfluoroalkyl substances (PFAS) poses a significant challenge due to its remarkable chemical stability, bioaccumulation potential, and resistance to traditional degradation mechanisms. Their persistence in soil, water, and biological systems is due to the strength of the carbon–fluorine link, which raises major issues for both the environment and human health. Understanding the molecular level of PFAS degradation pathways is essential for designing efficient remediation techniques. The energetics, intermediates, and reaction coordinates controlling PFAS transformation have been significantly elucidated by recent advances in computational and theoretical chemistry in the last few years. This study compiles recent advancements, focusing on quantum chemical simulations and density functional theory (DFT) that explain radical-driven, photocatalytic, and reductive defluorination routes. We also talk about new hybrid methods that combine computer modeling with experimental data, as well as the difficulties of simulating complex environments in theoretical models. Sustainable degradation techniques and catalytic systems for successful PFAS remediation may be rationally designed with the help of this study, which intends to emphasize the connection between mechanistic theory and practical environmental chemistry.</p>

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A critical review on theoretical, computational and experimental insights into electrochemical PFAS degradation: environmental challenges and emerging remediation pathways

  • 期刊论文

  • 发表日期：

    2026年2月20日

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  • Aeyaz Ahmad Bhat,
  • Meraj Ahmed,
  • Noureddine Elboughdiri,
  • Anurag Malik,
  • Karim Kriaa,
  • Chemseddine Maatki,
  • Bilel Hadrich,
  • Jaskaran Singh,
  • Atif Khurshid Wani

摘要

A family of environmental pollutants known as per-and polyfluoroalkyl substances (PFAS) poses a significant challenge due to its remarkable chemical stability, bioaccumulation potential, and resistance to traditional degradation mechanisms. Their persistence in soil, water, and biological systems is due to the strength of the carbon–fluorine link, which raises major issues for both the environment and human health. Understanding the molecular level of PFAS degradation pathways is essential for designing efficient remediation techniques. The energetics, intermediates, and reaction coordinates controlling PFAS transformation have been significantly elucidated by recent advances in computational and theoretical chemistry in the last few years. This study compiles recent advancements, focusing on quantum chemical simulations and density functional theory (DFT) that explain radical-driven, photocatalytic, and reductive defluorination routes. We also talk about new hybrid methods that combine computer modeling with experimental data, as well as the difficulties of simulating complex environments in theoretical models. Sustainable degradation techniques and catalytic systems for successful PFAS remediation may be rationally designed with the help of this study, which intends to emphasize the connection between mechanistic theory and practical environmental chemistry.