Solid state water motions revealed by deuterium relaxation in 2H2O-synthesized kanemite and 2H2O-hydrated Na+-Zeolite A

Bernie O'Hare, Michael W. Grutzeck, Seong Kim, David B. Asay, Alan J. Benesi

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Deuterium NMR relaxation experiments, low temperature deuterium NMR lineshape analysis, and FTIR spectra are consistent with a new model for solid state jump dynamics of water in 2H2O-synthesized kanemite and 2H2O-hydrated Na+-Zeolite A. Exchange occurs between two populations of water: one in which water molecules are directly coordinated to sodium ions and experience C2 symmetry jumps of their OH bonds, and a population of interstitial water molecules outside the sodium ion coordination sphere that experience tetrahedral jumps of their OH bonds. For both samples the C2 jump rate is much faster than the tetrahedral jump rate. 2H NMR relaxation experiments match well with the fast exchange regime of the model over a wide range of temperatures, including room temperature and above. For hydrated Zeolite A, the kinetic activation parameters for the tetrahedral and C2 symmetry jumps are Δ Htet = +17 kJ/mol, Δ Stet = -109 J/(mol K), Δ HC2 = + 19 kJ / mol, and Δ SC2 = - 20 J / (mol K). For kanemite, Δ Htet = +23 kJ/mol, Δ Stet = -69 J/(mol K),Δ HC2 = + 23 kJ/mol, and Δ SC2 = - 11 J / (mol K).

Original languageEnglish (US)
Pages (from-to)85-102
Number of pages18
JournalJournal of Magnetic Resonance
Volume195
Issue number1
DOIs
StatePublished - Nov 1 2008

Fingerprint

Zeolites
Deuterium
deuterium
solid state
Water
Nuclear magnetic resonance
nuclear magnetic resonance
water
Temperature
Sodium
sodium
Ions
Molecules
symmetry
Fourier Transform Infrared Spectroscopy
Population
molecules
Spectrum Analysis
interstitials
ions

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Biochemistry
  • Nuclear and High Energy Physics
  • Condensed Matter Physics

Cite this

O'Hare, Bernie ; Grutzeck, Michael W. ; Kim, Seong ; Asay, David B. ; Benesi, Alan J. / Solid state water motions revealed by deuterium relaxation in 2H2O-synthesized kanemite and 2H2O-hydrated Na+-Zeolite A. In: Journal of Magnetic Resonance. 2008 ; Vol. 195, No. 1. pp. 85-102.
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abstract = "Deuterium NMR relaxation experiments, low temperature deuterium NMR lineshape analysis, and FTIR spectra are consistent with a new model for solid state jump dynamics of water in 2H2O-synthesized kanemite and 2H2O-hydrated Na+-Zeolite A. Exchange occurs between two populations of water: one in which water molecules are directly coordinated to sodium ions and experience C2 symmetry jumps of their OH bonds, and a population of interstitial water molecules outside the sodium ion coordination sphere that experience tetrahedral jumps of their OH bonds. For both samples the C2 jump rate is much faster than the tetrahedral jump rate. 2H NMR relaxation experiments match well with the fast exchange regime of the model over a wide range of temperatures, including room temperature and above. For hydrated Zeolite A, the kinetic activation parameters for the tetrahedral and C2 symmetry jumps are Δ Htet‡ = +17 kJ/mol, Δ Stet‡ = -109 J/(mol K), Δ HC2‡ = + 19 kJ / mol, and Δ SC2‡ = - 20 J / (mol K). For kanemite, Δ Htet‡ = +23 kJ/mol, Δ Stet‡ = -69 J/(mol K),Δ HC2‡ = + 23 kJ/mol, and Δ SC2‡ = - 11 J / (mol K).",
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Solid state water motions revealed by deuterium relaxation in 2H2O-synthesized kanemite and 2H2O-hydrated Na+-Zeolite A. / O'Hare, Bernie; Grutzeck, Michael W.; Kim, Seong; Asay, David B.; Benesi, Alan J.

In: Journal of Magnetic Resonance, Vol. 195, No. 1, 01.11.2008, p. 85-102.

Research output: Contribution to journalArticle

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T1 - Solid state water motions revealed by deuterium relaxation in 2H2O-synthesized kanemite and 2H2O-hydrated Na+-Zeolite A

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AB - Deuterium NMR relaxation experiments, low temperature deuterium NMR lineshape analysis, and FTIR spectra are consistent with a new model for solid state jump dynamics of water in 2H2O-synthesized kanemite and 2H2O-hydrated Na+-Zeolite A. Exchange occurs between two populations of water: one in which water molecules are directly coordinated to sodium ions and experience C2 symmetry jumps of their OH bonds, and a population of interstitial water molecules outside the sodium ion coordination sphere that experience tetrahedral jumps of their OH bonds. For both samples the C2 jump rate is much faster than the tetrahedral jump rate. 2H NMR relaxation experiments match well with the fast exchange regime of the model over a wide range of temperatures, including room temperature and above. For hydrated Zeolite A, the kinetic activation parameters for the tetrahedral and C2 symmetry jumps are Δ Htet‡ = +17 kJ/mol, Δ Stet‡ = -109 J/(mol K), Δ HC2‡ = + 19 kJ / mol, and Δ SC2‡ = - 20 J / (mol K). For kanemite, Δ Htet‡ = +23 kJ/mol, Δ Stet‡ = -69 J/(mol K),Δ HC2‡ = + 23 kJ/mol, and Δ SC2‡ = - 11 J / (mol K).

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