ISIS Neutron and Muon Source Data Journal

Probing Interactions between Brønsted Acid sites and Phenolic Lignin Monomers for Model Development of Biomass Conversions in Zeolites

Abstract: We propose to measure the vibrational spectra of phenolic lignin monomers phenol and catechol in zeolite Beta, in order to understand further the interactions of these important biomass building blocks with Brønsted Acid sites in promising catalysts for the conversion of biomass to valuable chemicals. Spectral shifting of vibrational bands of both the catalyst Brønsted acid sites and monomer OH groups will be of great value in parameterising classical simulationforcefields, particularly when combined with our DFT calculations, MD simulations and QENS experiments. We therefore aim to learn about important sorbate-catalyst interactions in these promising systems for sustainable chemicals production, while also using our observations to develop computational models of zeolite catalysed biomass conversions which are viable over the nanometre/nanosecond scale

Principal Investigator: Dr Alexander O'Malley
Local Contact: Dr Jeff Armstrong
Experimenter: Dr Carlos Ernesto Hernandez Tamargo

DOI: 10.5286/ISIS.E.RB1810410

ISIS Experiment Number: RB1810410

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 Alexander O'Malley et al; (2018): Probing Interactions between Brønsted Acid sites and Phenolic Lignin Monomers for Model Development of Biomass Conversions in Zeolites, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1810410

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