ISIS Neutron and Muon Source Data Journal

An abiotic analogue of methane monooxygenase for the catalytic oxidation of hydrocarbons in homogeneous conditions

Abstract: We propose to use INS to characterise the structural and vibrational properties of a new class of Fenton-like Fe(IV)O intermediates of potential relevance in the conversion of methane into methanol in homogeneous catalytic conditions for fuel production. On the basis of extensive DFT and ab initio molecular dynamics simulations, we have established that Fe(IV)O/EDTA species with remarkable catalytic activity can be generated from the direct reduction of atmospheric dioxygen by Fe(II)/EDTA in water solution. The reduction occurs through a complex mechanism which bears strong resemblance to the catalytic cycle of methane monooxygenase, an enzyme responsible for methane-to-methanol conversion in some classes of extremophiles. We will compare experimental data with DFT calculations to establish a link between the EDTA/Fe(IV)O chelation geometry and the catalytic properties of the compound.

Principal Investigator: Dr Leonardo Bernasconi
Local Contact: Professor Stewart Parker
Experimenter: Dr Svemir Rudic

DOI: 10.5286/ISIS.E.RB1610254

ISIS Experiment Number: RB1610254

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 Leonardo Bernasconi et al; (2016): An abiotic analogue of methane monooxygenase for the catalytic oxidation of hydrocarbons in homogeneous conditions, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1610254

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