Dataset.
Supporting Information for Investigating the physicochemical properties of an extra-large pore aluminosilicate ZEO-1
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/371075
Digital.CSIC. Repositorio Institucional del CSIC
- Fahda, Mohammad
- Fayek, Jawad
- Dib, Eddy
- Cruchade, Hugo
- Pichot, Nathan
- Chaouati, Nourrdine
- Pinard, Ludovic
- Petkov, Petko St.
- Vayssilov, Georgi N.
- Mayoral, Álvaro
- Witulski, Bernhard
- Lakiss, Louwanda
- Valtchev, Valentin
Technical details for the experimental setups used to characterize the physicochemical properties of ZEO-1, along with the computational details for the DFT modeling; PXRD, nitrogen adsorption/desorption, TGA figures, and SEM images for different ZEO-1 samples synthesized under different conditions; 29Si, 27Al (1D and MQMAS), 31P, and 1H solid-state NMR results; in situ IR spectroscopy results illustrating the determination of the molar extinction coefficient of the 1545 cm–1 pyridinium band, comparison between the protonic form of ZEO-1 and its Cs form, and the series of spectra recorded after sending discrete monodoses of CO into the IR cell; DFT modeling figures presenting the relative stability of the ZEO-1 structure, the calculated aluminum distribution based on the Boltzmann distribution, and the relative deprotonation energy of all the bridging hydroxyl groups versus the Al positions; catalytic test results of the initial yields of the principal cracking products as a function of initial n-hexane conversion and the n-hexane conversion as a function of TOS for ZEO-1, Beta, and USY; T–O–T bond angles corresponding to the aluminum substitution for each T-atom within the ZEO-1 framework and its corresponding isotropic chemical shift; and relative stability of the modeled 21 anionic structures and 84 neutral structures with different locations of Al and of the charge-compensating proton around them., Peer reviewed
DOI: http://hdl.handle.net/10261/371075
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/371075
HANDLE: http://hdl.handle.net/10261/371075
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/371075
Ver en: http://hdl.handle.net/10261/371075
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/371075
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Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/371075
Dataset. 2024
SUPPORTING INFORMATION FOR INVESTIGATING THE PHYSICOCHEMICAL PROPERTIES OF AN EXTRA-LARGE PORE ALUMINOSILICATE ZEO-1
Digital.CSIC. Repositorio Institucional del CSIC
- Fahda, Mohammad
- Fayek, Jawad
- Dib, Eddy
- Cruchade, Hugo
- Pichot, Nathan
- Chaouati, Nourrdine
- Pinard, Ludovic
- Petkov, Petko St.
- Vayssilov, Georgi N.
- Mayoral, Álvaro
- Witulski, Bernhard
- Lakiss, Louwanda
- Valtchev, Valentin
Technical details for the experimental setups used to characterize the physicochemical properties of ZEO-1, along with the computational details for the DFT modeling; PXRD, nitrogen adsorption/desorption, TGA figures, and SEM images for different ZEO-1 samples synthesized under different conditions; 29Si, 27Al (1D and MQMAS), 31P, and 1H solid-state NMR results; in situ IR spectroscopy results illustrating the determination of the molar extinction coefficient of the 1545 cm–1 pyridinium band, comparison between the protonic form of ZEO-1 and its Cs form, and the series of spectra recorded after sending discrete monodoses of CO into the IR cell; DFT modeling figures presenting the relative stability of the ZEO-1 structure, the calculated aluminum distribution based on the Boltzmann distribution, and the relative deprotonation energy of all the bridging hydroxyl groups versus the Al positions; catalytic test results of the initial yields of the principal cracking products as a function of initial n-hexane conversion and the n-hexane conversion as a function of TOS for ZEO-1, Beta, and USY; T–O–T bond angles corresponding to the aluminum substitution for each T-atom within the ZEO-1 framework and its corresponding isotropic chemical shift; and relative stability of the modeled 21 anionic structures and 84 neutral structures with different locations of Al and of the charge-compensating proton around them., Peer reviewed
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