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Peer-reviewedCC BYJournal of the American Chemical Society

Tuning Pore Confinement and Chemistry of Fluorine-Free Membranes.

  • Muhammad Saad Naeem1,2
  • Zan Lian1
  • Jordi Guardià3
  • Ranga Rohit Seemakurthi1
  • Pol Sanz-Berman1,2
  • Marta Giamberini4
  • Ricard Garcia-Valls4
  • Núria López1
4 affiliations
  1. 1Institute of Chemical Research of Catalonia (ICIQ-CERCA), The Barcelona Institute of Science and Technology, (BIST) , Av. Països Catalans 16, Tarragona43007, Spain.
  2. 2Universitat Rovira i Virgili , Campus Sescelades, N4 Block, C. Marcel·lí Domingo 1, Tarragona43007, Spain.
  3. 3Department of Analytical Chemistry and Organic Chemistry, Universitat Rovira i Virgili, CarrerMarcel.lí Domingo 1, Tarragona43007, Spain.
  4. 4Department of Chemical Engineering, Universitat Rovira i Virgili, Av. Països Catalans, Tarragona26 43007, Spain.
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Abstract

The design of low-temperature fuel cells and electrolyzers involving proton exchange membranes (PEMs) has been dominated by the exceptional performance and industrial dominance of Nafion. With emerging regulations banning the use of fluorinated compounds, the search for F-free alternatives must be accelerated. Here, we optimize a fluorine-free, sustainable, and low-cost liquid crystalline poly(epichlorohydrin)membrane, based on the identification of key descriptors for proton mobility obtained using machine learning interatomic potentials (MLIPs) derived from first-principles calculations for extensive molecular dynamics. Proton transfer is controlled by the interplay between water confinement and internal pore chemistry. This allows us to modify the active functional groups so that they directly participate in the proton diffusion process, increasing three times the diffusion rate in the membrane, thus being closer to Nafion standards. This work provides key descriptors for a targeted design approach essential for catalyzing the commercial development of next-generation fluorine-free PEMs.

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Cite

BibTeXRIS
BibTeX
@article{naeem2026tuning,
  title = {{Tuning Pore Confinement and Chemistry of Fluorine-Free Membranes.}},
  author = {Muhammad Saad Naeem and Zan Lian and Jordi Guardià and Ranga Rohit Seemakurthi and Pol Sanz-Berman and Marta Giamberini and Ricard Garcia-Valls and Núria López},
  journal = {Journal of the American Chemical Society},
  year = {2026},
  month = oct,
  doi = {10.1021/jacs.6c15621},
  url = {https://europepmc.org/article/MED/42912330},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Tuning Pore Confinement and Chemistry of Fluorine-Free Membranes.
AU  - Muhammad Saad Naeem
AU  - Zan Lian
AU  - Jordi Guardià
AU  - Ranga Rohit Seemakurthi
AU  - Pol Sanz-Berman
AU  - Marta Giamberini
AU  - Ricard Garcia-Valls
AU  - Núria López
PY  - 2026
DA  - 2026/10/01
JO  - Journal of the American Chemical Society
DO  - 10.1021/jacs.6c15621
UR  - https://europepmc.org/article/MED/42912330
AB  - The design of low-temperature fuel cells and electrolyzers involving proton exchange membranes (PEMs) has been dominated by the exceptional performance and industrial dominance of Nafion. With emerging regulations banning the use of fluorinated compounds, the search for F-free alternatives must be accelerated. Here, we optimize a fluorine-free, sustainable, and low-cost liquid crystalline poly(epichlorohydrin)membrane, based on the identification of key descriptors for proton mobility obtained using machine learning interatomic potentials (MLIPs) derived from first-principles calculations for extensive molecular dynamics. Proton transfer is controlled by the interplay between water confinement and internal pore chemistry. This allows us to modify the active functional groups so that they directly participate in the proton diffusion process, increasing three times the diffusion rate in the membrane, thus being closer to Nafion standards. This work provides key descriptors for a targeted design approach essential for catalyzing the commercial development of next-generation fluorine-free PEMs.
SN  - 0002-7863
SN  - 1520-5126
ER  -