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Research data supporting "In situ Reaction Monitoring in Heterogeneous Catalysts by a Benchtop NMR Spectrometer"

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Leutzsch, H 
Sederman, Andrew 
Mantle, Michael D 


Understanding the reactivity and mass transport properties of porous heterogenous catalysts is important for the development of new materials. Whereas MRI has previously been used to correlate chemical kinetics and hydrodynamics under operando conditions, this paper demonstrates that a modern benchtop NMR spectrometer is a suitable alternative to obtain diverse reaction information in porous heterogeneous catalyst materials on a smaller scale. Besides information about the chemical conversion within the pores, they can also be used to study changes of surface interaction by T1/T2 NMR relaxometry techniques and changes in mass transport by PFG NMR from a single chemical reaction.


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The provided data contains the following datasets: - folder #1: T1T2 data before the hydrogenation reaction (1-octene in 0.3wt% Pd/TiO2) - folder #2: diffusion data (stimulated echo with bipolar gradients) before the hydrogenation reaction (1-octene in 0.3wt% Pd/TiO2) - folder #3: 1H-NMR and 1D-CPMG acquired during the the hydrogenation of 1-octene with H2 in 0.3wt% Pd/TiO2 at different time points - folder #4: T1T2 data after the hydrogenation reaction - folder #5: diffusion data (stimulated echo with bipolar gradients) after the hydrogenation reaction - mnova file with the NMR data used for figure 1 in the manuscript The raw nmr data (NUTS file format, Acorn NMR Inc., acquired on the Oxford Instrument Pulsar NMR spectrometer was imported into MNOVA (for 1H NMR data) and MATLAB(2016b) (for CPMG, T1T2 and diffusion data) and processed therein. The name of the individual fid-files were saved in the following format: T1T2 data: t1t2_Data_inversiontime(us).fid Diffusion data: Diff_stebp_Data_gradientstrength(a.u.).fid (the corresponding calibrated gradient strength in G/cm can be found in the file: gradientlist_real.txt) Reaction data: 1H: experiment-name_Kinetic1H_reactiontime(s).fid CPMG: experiment-name_Kinetic1sCPMG_reactiontime(s).fid The ".par"-files in the folders contain parameters for the individual experiments.


heterogeneous catalysis, Benchtop NMR, reaction kinetics, porous materials, NMR relaxometry


Engineering and Physical Sciences Research Council (EP/N009304/1)