(UB)
Research, Innovation and Economic Development
University at Buffalo (UB)
Research, Innovation and Economic Development
Research and Education in Energy,
Environment and Water
The RENEW Institute - A Multidisciplinary Initiative

Model-aided Design and Integration of Functionalized Hybrid Nanomaterials for Enhanced Bioremediation of Per-and Polyfluoroalkyl Substances (PFASs)

Funding Agency: National Institute of Environmental Health Sciences (NIEHS); National Institutes of Health (NIH)

Collaborators: Diana Aga (PI, University at Buffalo); Nirupam Aich (University of Nebraska-Lincoln); Ian Bradley (University at Buffalo); Carla Ng (University of Pittsburgh)

Project Description: Per- and polyfluoroalkyl substances (PFAS) are highly persistent contaminants found in the environment and drinking water. Current remediation methods often transform PFAS into shorter, equally persistent compounds rather than fully degrading them. This project integrates nanomaterial engineering, microbial bioremediation, molecular modeling, and high-resolution mass spectrometry to develop a comprehensive nano-enabled bioremediation strategy capable of complete PFAS mineralization.

The research team is designing multifunctional hierarchical nanohybrids (rGO–nZVI and rGO–nZVI–TiO₂) that degrade PFAS via adsorption, reductive defluorination, and advanced oxidation. These nanohybrids will pretreat PFAS into more biodegradable forms, which will then be further mineralized using microbial consortia enriched from activated sludge systems. Molecular modeling guides the discovery of enzymes and microbial mechanisms that can break the strong C–F bonds, enabling new pathways for PFAS biodegradation. This interdisciplinary project combines analytical chemistry, nanotechnology, environmental microbiology, and computational biochemistry to develop a mechanistically guided, model-aided treatment approach for PFAS-contaminated environments.

The objectives of the study are to: (1) Design and synthesize multifunctional nanohybrid materials (rGO–nZVI and rGO–nZVI–TiO₂) with redox-active and photocatalytic properties for PFAS degradation; (2) Evaluate PFAS degradation mechanisms and transformation pathways using LC-HRMS, IC, and ¹⁹F-NMR; (3) Assess biodegradation potential and mineralization of PFASs and nanomaterial transformation products using microbial communities and -omics techniques. (4) Identify genes, enzymes, and pathways involved in PFAS degradation via metagenomics and transcriptomics, and (5) use molecular modeling and simulation to predict PFAS-enzyme interactions and guide enzyme engineering and microbial community design.

Recent Related Publications:

  1. https://tools.niehs.nih.gov/srp/programs/view.cfm?Project_ID=R01ES032717
  2. Aguilar, J.M.N.; Wijayahena, M.; Running, L.; Phatthanawiwat, K.; Choodum, A.; Wallace, J.S.; *Aga, D.S. Comprehensive evaluation of the analytical efficiency of combustion ion chromatography for per- and polyfluoroalkyl substances in biological and environmental matrices. Environmental Science & Technology. 2025. 59(6):3218-3228.
  3. Kazi, M.; Varghese, S.; Sarker, N.; *Aich, N.; *Gadhamshetty, V. Advancing PFAS remediation through physics-based modeling of 2D materials: Recent progress, challenges, and opportunities. Industrial Engineering Chemistry Research. 2025. 64(4):1894-1906.
  4. Pu, S.; McCord, J.P.; Dickman, R.A.; Sayresmith, N.; Sepman, H.; Kruve, A.; Aga, D.S.; *Sobus, J.R. Examining environmental matrix effects on quantitative non-targeted analysis estimates of per- and polyfluoroalkyl substances. Analytical and Bioanalytical Chemistry. 2025. 417:2097-2110.
  5. Ali, M.; Thapa, U.; Antle, J.; Tanim, E.; Aguilar, J.M.N.; Bradley, I.; Aga, D.S.; *Aich, N. Influence of water chemistry and operating parameters on PFOS/PFOA removal using rGO-nZVI nanohybrid. Journal of Hazardous Materials. 2024. 469:133912.
  6. Ríos-Bonilla, K.; Aga, D.S.; Lee, J.; König, M.; Qin, W.; Cristobal, J.R.; Atilla-Gokcumen, G.E.; *Escher, B. Neurotoxic effects of mixtures of perfluoroalkyl substances (PFAS) at environmental and human blood concentrations. Environmental Science & Technology. 2024. 58(38):16774-16784.
  7. Yang, J.; Vahapoglu, L.; *Aga, D.S. Beyond water: solution-focused communication and regulation are required to address per- and poly-fluoroalkyl substances pollution. One Earth. 2024. 7(6):946-950.
  8. Antle, J.; Larock, M.; Falls, Z.; Ng, C.A.; Atilla-Gokcumen, G.E.; Aga, D.S.; *Simpson, S. Building chemical intuition about physicochemical properties of C8-per-/polyfluoroalkyl carboxylic acids through computational means. ACS ES&T Engineering. 2023. 4(1):196-208.
  9. Camdzic, D.; Dickman, R.A.; Joyce, A.; Wallace, J.S.; Ferguson, P.L.; *Aga, D.S. Quantification of total PFAS including trifluoracetic acid with fluorine nuclear magnetic resonance spectroscopy. Analytical Chemistry. 2023. 95(13):5484-5488.
  10. Halwatura, L.M.; *Aga, D.S. Broad-range extraction of highly polar to non-polar organic contaminants for inclusive target analysis and suspect screening of environmental samples. Science of the Total Environment. 2023. 893:164707.
  11. Marciesky, M.; Aga, D.S; Bradley, I.; Aich, N.; *Ng, C.A.  Mechanisms and opportunities for rational in silico design of enzymes to degrade per- and polyfluoroalkyl substances (PFAS). Journal of Chemical Information and Modeling. 2023. 63(23):7299-7319.
  12. *Wallace, J.S.; Edirisinghe, D.; Seyedi, S.; Noteboom, H.; Blate, M.; Balci, D.D.; Abu-Orf, M.; Sharp, R.; Brown, J.; Aga DS. 2023. Burning questions: Current practices and critical gaps in evaluating removal of per- and polyfluoroalkyl substances (PFAS) during pyrolysis treatments of biosolids. Journal of Hazardous Materials Letters. 2023. 4:100079.
  13. Dickman, R.A.; *Aga, D.S. A review of recent studies on toxicity, sequestration, and degradation of per- and polyfluoroalkyl substances (PFAS). Journal of Hazardous Materials. 2022. 436:129120.