ISIS Neutron and Muon Source Data Journal

Catalytic Depolymerization of Bio-based PEF with DES - Disentangling Reaction Pathways Using Selective Deuteration

Abstract: This proposal aims to further elucidate the molecular mechanisms underlying the two-step PEF depolimerization through inelastic neutron scattering (INS) combined with selective isotopic substitution. Preliminary INS data indicate significant spectral changes that evolve in distinct steps. However, the origin of these steps remains unclear, as they may arise either from true chemical processes or from physical phenomena such as chain dissolution. In addition, strong signals from hydrogen-rich ethylene glycol (EG) currently dominate the spectra and mask key features that would help elucidate the reaction mechanism. To overcome this limitation, we propose a systematic deuteration strategy to leverage both contrast variation and the kinetic isotope effect. Partial deuteration (HO-CD CD -OH) will suppress dominant solvent modes, enhancing sensitivity to subtle spectral signatures. Using OD-exchanged EG (DO-CH CH -OD and DO-CD CD -OD), will slow hydrogen transfer steps and help discriminate chemical reaction kinetics from physical processes. Overall, this approach will provide unprecedented insight into hydrogen dynamics and mechanistic pathways, enabling a rigorous molecular understanding of biomass-derived polymer depolymerization.

Principal Investigator: Dr Mariela Nolasco
Experimenter: Dr Pedro Duarte Vaz
Experimenter: Mr Simão Pandeirada
Experimenter: Professor Paulo Ribeiro-Claro
Experimenter: Dr Andreia Sousa
Local Contact: Dr Svemir Rudic

DOI: 10.5286/ISIS.E.RB2610180

ISIS Experiment Number: RB2610180

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Mariela Nolasco et al; (2026): Catalytic Depolymerization of Bio-based PEF with DES - Disentangling Reaction Pathways Using Selective Deuteration, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2610180

Data is released under the CC-BY-4.0 license.