The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation

Ilya A. Bryukhanov; Andrey A. Rybakov; Alexander V. Larin; Dmitry N. Trubnikov; Daniel P. Vercauteren

doi:10.1007/s00894-017-3237-8

The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation

Ilya A. Bryukhanov, Andrey A. Rybakov, Alexander V. Larin, Dmitry N. Trubnikov, Daniel P. Vercauteren

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

The bulk and Young moduli and heats of hydration have been calculated at the DFT level for fully optimized models of all-siliceous and cationic zeolites with and without water, and then compared to the corresponding experimental data. Upon the addition of water, the monovalent alkali ion and divalent alkaline earth ion exchanged zeolites presented opposite trends in the elastic modulus. The main contribution to the decrease in the elastic modulus of the alkali ion exchanged zeolites appeared to be a shift of cations from the framework oxygen atoms upon water addition, with the coordination number often remaining the same. The contrasting increase in elastic modulus observed for the divalent (alkaline earth) ion exchanged zeolites was explained by cation stabilization resulting from increased coordination, which cannot be achieved within a rigid zeolite framework without water.

langue originale	Anglais
Numéro d'article	68
Nombre de pages	12
journal	Journal of Molecular Modeling
Volume	23
Numéro de publication	3
Les DOIs	https://doi.org/10.1007/s00894-017-3237-8
Etat de la publication	Publié - 1 mars 2017

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10.1007/s00894-017-3237-8

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PAI n°P7/05 - FS2: Systèmes supramoléculaires fonctionnels (PAI P7/05)
CHAMPAGNE, B. (Co-investigateur), De Vos, D. (Responsable du Projet), Van der Auweraer, M. (Co-investigateur), Jérôme, C. (Co-investigateur), Lazzaroni, R. (Co-investigateur), Marin, G. (Co-investigateur), Jonas, A. (Co-investigateur), Du Prez, F. (Co-investigateur), Vanderzande, D. (Co-investigateur), Van Tendeloo, G. (Co-investigateur), Van Speybroeck, V. (Co-investigateur), NENON, S. (Chercheur) & STAELENS, N. (Chercheur)
1/04/12 → 30/09/17
Projet: Recherche
consortium des équipements de calcul intensif
Champagne, B. (Co-investigateur)
1/01/11 → 31/12/22
Projet: Recherche

Plateforme Technologique Calcul Intensif
Champagne, B. (!!Manager)
Plateforme technologique Calcul intensif
Equipement/installations: Plateforme technolgique

Contient cette citation

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title = "The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation",

abstract = "The bulk and Young moduli and heats of hydration have been calculated at the DFT level for fully optimized models of all-siliceous and cationic zeolites with and without water, and then compared to the corresponding experimental data. Upon the addition of water, the monovalent alkali ion and divalent alkaline earth ion exchanged zeolites presented opposite trends in the elastic modulus. The main contribution to the decrease in the elastic modulus of the alkali ion exchanged zeolites appeared to be a shift of cations from the framework oxygen atoms upon water addition, with the coordination number often remaining the same. The contrasting increase in elastic modulus observed for the divalent (alkaline earth) ion exchanged zeolites was explained by cation stabilization resulting from increased coordination, which cannot be achieved within a rigid zeolite framework without water.",

keywords = "Aluminosilicate zeolites, Bulk modulus, DFT, Elastic properties, Water, Young modulus",

author = "Bryukhanov, {Ilya A.} and Rybakov, {Andrey A.} and Larin, {Alexander V.} and Trubnikov, {Dmitry N.} and Vercauteren, {Daniel P.}",

note = "Funding Information: The paper is dedicated to the fruitful career of Prof. H. Chermette, with whom DPV had numerous interesting discussions related to DFT issues. IAB is grateful for the financial support provided by the RFFI within the grant 16-31-00478 mol_a. The authors acknowledge the Plateforme Technologique de Calcul Intensif (P.T.C.I.; http://www.ptci.unamur.be ), located at the University of Namur, which is part of the Consortium des Equipements de Calcul Intensif (C.E.C.I., supported by the F.R.S.-FNRS, Belgium; http://www.ceci-hpc.be ) and the Supercomputing Center of Lomonosov Moscow State University [] for the use of their computational resources. Publisher Copyright: {\textcopyright} 2017, Springer-Verlag Berlin Heidelberg.",

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doi = "10.1007/s00894-017-3237-8",

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AU - Larin, Alexander V.

AU - Trubnikov, Dmitry N.

AU - Vercauteren, Daniel P.

N1 - Funding Information: The paper is dedicated to the fruitful career of Prof. H. Chermette, with whom DPV had numerous interesting discussions related to DFT issues. IAB is grateful for the financial support provided by the RFFI within the grant 16-31-00478 mol_a. The authors acknowledge the Plateforme Technologique de Calcul Intensif (P.T.C.I.; http://www.ptci.unamur.be ), located at the University of Namur, which is part of the Consortium des Equipements de Calcul Intensif (C.E.C.I., supported by the F.R.S.-FNRS, Belgium; http://www.ceci-hpc.be ) and the Supercomputing Center of Lomonosov Moscow State University [] for the use of their computational resources. Publisher Copyright: © 2017, Springer-Verlag Berlin Heidelberg.

PY - 2017/3/1

Y1 - 2017/3/1

N2 - The bulk and Young moduli and heats of hydration have been calculated at the DFT level for fully optimized models of all-siliceous and cationic zeolites with and without water, and then compared to the corresponding experimental data. Upon the addition of water, the monovalent alkali ion and divalent alkaline earth ion exchanged zeolites presented opposite trends in the elastic modulus. The main contribution to the decrease in the elastic modulus of the alkali ion exchanged zeolites appeared to be a shift of cations from the framework oxygen atoms upon water addition, with the coordination number often remaining the same. The contrasting increase in elastic modulus observed for the divalent (alkaline earth) ion exchanged zeolites was explained by cation stabilization resulting from increased coordination, which cannot be achieved within a rigid zeolite framework without water.

AB - The bulk and Young moduli and heats of hydration have been calculated at the DFT level for fully optimized models of all-siliceous and cationic zeolites with and without water, and then compared to the corresponding experimental data. Upon the addition of water, the monovalent alkali ion and divalent alkaline earth ion exchanged zeolites presented opposite trends in the elastic modulus. The main contribution to the decrease in the elastic modulus of the alkali ion exchanged zeolites appeared to be a shift of cations from the framework oxygen atoms upon water addition, with the coordination number often remaining the same. The contrasting increase in elastic modulus observed for the divalent (alkaline earth) ion exchanged zeolites was explained by cation stabilization resulting from increased coordination, which cannot be achieved within a rigid zeolite framework without water.

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The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation

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Projets

PAI n°P7/05 - FS2: Systèmes supramoléculaires fonctionnels (PAI P7/05)

consortium des équipements de calcul intensif

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Plateforme Technologique Calcul Intensif

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