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A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34

Karen Hemelsoet UGent, An Ghysels UGent, Davide Mores, Kristof De Wispelaere UGent, Veronique Van Speybroeck UGent, Bert M Weckhuysen and Michel Waroquier UGent (2011) 5th International FEZA conference : abstracts. p.623-624
abstract
The elucidation of the structure-activity relation of zeolites or zeotype materials remains very challenging. Recent advances in both theoretical and experimental techniques provide new opportunities to study these complex materials and any catalytic reaction occurring inside. In order to establish new active reaction routes, the knowledge of formed intermediates is crucial. The characterization of such intermediates can be done using a variety of spectroscopic techniques. In this contribution, methanol and ethanol conversion over H-SAPO-34 is investigated using IR and UV-VIS measurements. Calculated adsorption enthalpies of methanol and ethanol in a large SAPO 44T finite cluster show the stronger adsorption of the larger alcohol by 14 kJ mol-1. Dispersion contributions are found to be crucial. IR spectra are calculated for the clusters containing the adsorbed alcohols and matched with experimental data. In addition, the cluster is also loaded with singly methylated cationic hydrocarbons as these are representative reaction intermediates. A detailed normal mode analysis is performed, enabling to separate the framework-guest contributions. Based on the computed data in situ DRIFT experimental peaks could be assigned. Finally, contemporary DFT functionals such as CAM-B3LYP seem promising to compute gas phase UV-VIS spectra.
Please use this url to cite or link to this publication:
author
organization
year
type
conference
publication status
published
subject
in
5th International FEZA conference : abstracts
editor
Enrique Sastre and Teresa Blasco
article_number
abstract Th-P-028
pages
623 - 624
publisher
Editorial Universitat Politècnica de València
place of publication
València, Spain
conference name
5th International FEZA Conference (FEZA 2011)
conference location
València, Spain
conference start
2011-07-03
conference end
2011-07-07
ISBN
9788483637227
language
English
UGent publication?
yes
classification
C3
copyright statement
I have transferred the copyright for this publication to the publisher
id
1854868
handle
http://hdl.handle.net/1854/LU-1854868
date created
2011-07-08 09:17:44
date last changed
2012-10-30 13:52:17
@inproceedings{1854868,
  abstract     = {The elucidation of the structure-activity relation of zeolites or zeotype materials remains very challenging. Recent advances in both theoretical and experimental techniques provide new opportunities to study these complex materials and any catalytic reaction occurring inside. In order to establish new active reaction routes, the knowledge of formed intermediates is crucial. The characterization of such intermediates can be done using a variety of spectroscopic techniques. In this contribution, methanol and ethanol conversion over H-SAPO-34 is investigated using IR and UV-VIS measurements. Calculated adsorption enthalpies of methanol and ethanol in a large SAPO 44T finite cluster show the stronger adsorption of the larger alcohol by 14 kJ mol-1. Dispersion contributions are found to be crucial. IR spectra are calculated for the clusters containing the adsorbed alcohols and matched with experimental data. In addition, the cluster is also loaded with singly methylated cationic hydrocarbons as these are representative reaction intermediates. A detailed normal mode analysis is performed, enabling to separate the framework-guest contributions. Based on the computed data in situ DRIFT experimental peaks could be assigned. Finally, contemporary DFT functionals such as CAM-B3LYP seem promising to compute gas phase UV-VIS spectra.},
  articleno    = {abstract Th-P-028},
  author       = {Hemelsoet, Karen and Ghysels, An and Mores, Davide and De Wispelaere, Kristof and Van Speybroeck, Veronique and Weckhuysen, Bert M and Waroquier, Michel},
  booktitle    = {5th International FEZA conference : abstracts},
  editor       = {Sastre, Enrique and Blasco, Teresa},
  isbn         = {9788483637227},
  language     = {eng},
  location     = {Val{\`e}ncia, Spain},
  pages        = {abstract Th-P-028:623--abstract Th-P-028:624},
  publisher    = {Editorial Universitat Polit{\`e}cnica de Val{\`e}ncia},
  title        = {A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34},
  year         = {2011},
}

Chicago
Hemelsoet, Karen, An Ghysels, Davide Mores, Kristof De Wispelaere, Veronique Van Speybroeck, Bert M Weckhuysen, and Michel Waroquier. 2011. “A Theoretical and Experimental Spectroscopy Study on Methanol and Ethanol Conversion over H-SAPO-34.” In 5th International FEZA Conference : Abstracts, ed. Enrique Sastre and Teresa Blasco, 623–624. València, Spain: Editorial Universitat Politècnica de València.
APA
Hemelsoet, K., Ghysels, A., Mores, D., De Wispelaere, K., Van Speybroeck, V., Weckhuysen, B. M., & Waroquier, M. (2011). A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34. In E. Sastre & T. Blasco (Eds.), 5th International FEZA conference : abstracts (pp. 623–624). Presented at the 5th International FEZA Conference (FEZA 2011), València, Spain: Editorial Universitat Politècnica de València.
Vancouver
1.
Hemelsoet K, Ghysels A, Mores D, De Wispelaere K, Van Speybroeck V, Weckhuysen BM, et al. A theoretical and experimental spectroscopy study on methanol and ethanol conversion over H-SAPO-34. In: Sastre E, Blasco T, editors. 5th International FEZA conference : abstracts. València, Spain: Editorial Universitat Politècnica de València; 2011. p. 623–4.
MLA
Hemelsoet, Karen, An Ghysels, Davide Mores, et al. “A Theoretical and Experimental Spectroscopy Study on Methanol and Ethanol Conversion over H-SAPO-34.” 5th International FEZA Conference : Abstracts. Ed. Enrique Sastre & Teresa Blasco. València, Spain: Editorial Universitat Politècnica de València, 2011. 623–624. Print.