READ ME FILE For ‘Controlling the production of acid catalyzed products of furfural hydrogenation by Pd/TiO2’
Dataset DOI: https://doi.org/10.5258/SOTON/D2011
ReadMe Author: Peter Wells, University of Southampton
This dataset supports the publication:
George F. Tierney, Shahram Alijani, Monik Panchal, Donato Decarolis, Martha Briceno de Gutierrez, Khaled M. H. Mohammed, June Callison, Emma K. Gibson, Paul B. J. Thompson, Paul Collier, Nikoloas Dimitratos, E. Crina Corbos, Frederic Pelletier, Alberto Villa and Peter P. Wells.
Controlling the production of acid catalyzed products of furfural hydrogenation by Pd/TiO2
ChemCatChem
https://doi.org/10.1002/cctc.202101036 

This dataset contains:
Data supporting figures in the main text and ESI.
The figures are as follows:

Figure 1. XANES taken at the S K-edge of PdWPA, PdMeP. 
Figure 3. CO probe molecule FTIR of PdWPA, PdMeP and PdMe.
Figure 4. EXAFS chi data taken at the Pd K-edge; a) PVA prepared Pd/TiO2 catalysts, b) Pd/TiO2 catalysts prepared without PVA.
Figure 5. Activity data of furfural hydrogenation over prepared Pd/TiO2 catalysts; a) data collected after 15 mins reaction time for PVA prepared catalysts, b) data collected after 5 hours of reaction time for PVA prepared catalysts, c)data collected after 15 mins reaction time for catalysts prepared without PVA, d) data collected after 5 hours of reaction time for catalysts prepared without PVA.
Figure 7. XANES taken at the Cl K-edge; a) Na2PdCl4 standard, b) Pd/TiO2 catalysts: PdWPA, PdWP, PdMeP, PdW and PdMe.
Figure 8. H2-TPR data acquired for a) PdWPA, and b) PdMeP.
Figure 9. Recycling testing of Pd/TiO2 catalysts in 6 successive cycles of furfural hydrogenation; a) PdWPA, and b) PdMeP.
Figure 11. XAFS taken at the Pd K-edge for the used Pd/TiO2 catalysts after 6 hydrogenation cycles; a) XANES data for fresh and used PdWPA, b) XANES data for fresh and used PdMeP, c) XANES data for fresh and used PdMe, d) FT EXAFS chi data for fresh and used PdWPA, e) FT EXAFS chi data for fresh and used PdMeP, and f) FT EXAFS chi data for fresh and used PdMe.
Figure S2. UV-Vis spectra showing the reduction of the Na2PdCl4 solution to colloidal Pd for all prepared catalysts; a) UV-Vis bands across whole spectra, b) LMCT band region, and c) d-d transition band region. Reduced Pd colloids are displayed in (d).  
Figure S3. MP-AES data determining Pd wt. % loadings on catalysts prepared via the updated method presented in the manuscript at increasing Pd wt. % loadings (1, 2.5, 5, 7.5 and 10 wt. % Pd).
Figure S4. (a-e) XANES taken at the S K-edge of CuSO4, PdWP, Pd50MeP, PdW, Pd50Me and PdMe.
Figure S6. Histograms showing the average Pd NP sizes and standard deviations calculated from TEM images of 1 wt. % Pd/TiO2 prepared in varied synthesis solvents (water, 50:50 water:methanol, and methanol), with PVA capped NPs (indicated with a P), and utilizing an acidification step during immobilization (A).
Figure S7. XANES and corresponding first derivative datasets for; (a-b) Pd reference compounds and foils, (c-d) catalysts prepared using PVA, and (e-f) catalysts prepared without the addition of PVA during synthesis.
Figure S8. Fitted experimental Fourier Transform k data of the corresponding EXAFS signals for all prepared 1 wt. % Pd/TiO2 catalysts.
Figure S9. Yield profiles for all fresh catalysts catalysts, displaying yield as a % over the course of reaction (5 hours); a) furfuryl alcohol, b)tetrahydrofurfuryl alcohol, c) 2-(diisopropoxylmethyl) furan, d) tetrahydrofurfuryl methyl ether, e) furfuryl ether, f) tetrahydrofurfuryl ether, g) 2-methyl furan and h) 2-methyltetrahydrofuran.
Figure S10. Selectivity profiles for all fresh catalysts catalysts, displaying selectivity as a % over the course of reaction (5 hours); a) furfuryl alcohol, b)tetrahydrofurfuryl alcohol, c) 2-(diisopropoxylmethyl) furan, d) tetrahydrofurfuryl methyl ether, e) furfuryl ether, f) tetrahydrofurfuryl ether, g) 2-methyl furan and h) 2-methyltetrahydrofuran.
Figure S14. XANES and first derivative data taken at the Cl K-edge; a) XANES of Pd50MeP and Pd50Me, b) first derivative XANES of all prepared Pd/TiO2 catalysts.
Figure S15. NH3 DRIFTS data taken for prepared 1 wt. % Pd/TiO2 catalysts (PdWPA and PdMeP) and the support TiO2 (P25); a) PdWPA, c) PdMeP, and e) TiO2 (P25) were subject to thermal pretreatment at 150 °C (1 hour) in flowing He, b) H2-PdWPA, and d) H2-PdMeP were subjected to same thermal treatment under flowing H2. 
Figure S16. NH3 TPD data (mass spectrometry data) taken for prepared 1 wt. % Pd/TiO2 catalysts (PdWPA and PdMeP) and the support TiO2 (P25); a) PdWPA, c) PdMeP, and e) TiO2 (P25) were subject to thermal pretreatment at 150 °C (1 hour) in flowing He, b) H2-PdWPA, and d) H2-PdMeP were subjected to same thermal treatment under flowing H2. 
Figure S17. Recycling testing of Pd/TiO2 catalysts in 6 successive cycles of furfural hydrogenation over PdMe.
Figure S18. Fitted experimental Fourier Transform k data of the corresponding EXAFS signals; a) PdWPA, b) PdMeP, and c) PdMe after one cycle of furfural hydrogenation.


Date of data collection: February 2017 - May 2021
Information about geographical location of data collection: University of Southampton, U.K.
Dataset available under a CC-BY licence
Publisher: University of Southampton, U.K. 
Date: 28/10/21