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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	68
Number of pages	12
Journal	Journal of Molecular Modeling
Volume	23
Issue number	3
DOIs	https://doi.org/10.1007/s00894-017-3237-8
Publication status	Published - 1 Mar 2017

Keywords

Aluminosilicate zeolites
Bulk modulus
DFT
Elastic properties
Water
Young modulus

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10.1007/s00894-017-3237-8

Cite this

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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

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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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Keywords

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PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)

consortium des équipements de calcul intensif

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

Abstract

Keywords

Access to Document

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Fingerprint

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PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)

consortium des équipements de calcul intensif

Equipment

High Performance Computing Technology Platform

Cite this