Van Vleck second moments and hydrogen diffusion in YH2.1—measurements and simulations

Goc, Roman; Żogał, O.J.; Vuorimäki, A.H.; Ylinen, E.E.

doi:10.1016/j.ssnmr.2003.03.009

Cited by 6 publications

(7 citation statements)

References 12 publications

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“…The rotation of the borohydride anions was implemented by an iterative model − in Matlab . An “isotropic” rotation for the BH 4 – was implemented by rotations around the four C 3 symmetry axes of a BH 4 – anion.…”

Section: Methodsmentioning

confidence: 99%

Nanoconfined LiBH₄ and Enhanced Mobility of Li⁺and BH₄^– Studied by Solid-State NMR

Verkuijlen¹,

Ngene

Kort³

et al. 2012

J. Phys. Chem. C

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Section: Methodsmentioning

confidence: 99%

Nanoconfined LiBH₄ and Enhanced Mobility of Li⁺and BH₄^– Studied by Solid-State NMR

Verkuijlen¹,

Ngene

Kort³

et al. 2012

J. Phys. Chem. C

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“…Furthermore, we have simulated the 1 H and 27 Al linewidths based on a computational approach proposed by Goc assuming thermal activated rotational jumps of the AlH 6 clusters to shed light on the nature of the rotational dynamics in Na 3 AlH 6 . [12][13][14] Experimental Section Sample Preparations. Commercially available NaAlH 4 (Sigma-Aldrich) was purified by a Soxhlet extraction with THF and ball-milled for 30 min.…”

Section: Introductionmentioning

confidence: 99%

Wide-Line Solid-State NMR Characterizations of Sodium Alanates

Verkuijlen¹,

Bentum²,

Eck³

et al. 2009

J. Phys. Chem. C

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Pure NaAlH4, TiCl3-doped NaAlH4, and pure Na3AlH6 were characterized using 1H, 23Na, and 27Al solid-state NMR. The signal intensities and linewidths of 1H NMR spectra using several spin echo sequences and backprediction of a single pulse experiment were compared to find the optimal experiment to measure wide-line NMR spectra of the alanates. Second moment calculations using the Van Vleck equations compared with fits of the dipolar coupling line broadening confirm that NaAlH4 has a rigid crystal lattice. On the other hand, for Na3AlH6, a narrowing of the proton and aluminum lineshape was observed, indicating a fast rotational motion of AlH6 clusters at room temperature. A broadening of the 1H and 27Al linewidth was observed upon lowering the temperature. This process is successfully described using thermally activated rotational jumps of AlH6 clusters assuming a fast rotational motion around one single C4 axis and a slower rotation around the other two C4 axes with an activation barrier of E a = 25 kJ/mol and an attempt frequency of v 0 = 4 × 1010 Hz.

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“…Another example of the correctness of the algorithm used to calculate the second moment in the case of internal motion of atoms is presented in [10], where the experimental second moment of the hydride YH 2.1 is well reproduced by a slight variation of the program described in this paper.…”

Section: Discussionmentioning

confidence: 83%

Computer calculation of the Van Vleck second moment for materials with internal rotation of spin groups

Goc

2004

Computer Physics Communications

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Van Vleck second moments and hydrogen diffusion in YH2.1—measurements and simulations

Cited by 6 publications

References 12 publications

Nanoconfined LiBH₄ and Enhanced Mobility of Li⁺and BH₄^– Studied by Solid-State NMR

Nanoconfined LiBH₄ and Enhanced Mobility of Li⁺and BH₄^– Studied by Solid-State NMR

Wide-Line Solid-State NMR Characterizations of Sodium Alanates

Computer calculation of the Van Vleck second moment for materials with internal rotation of spin groups

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Van Vleck second moments and hydrogen diffusion in YH2.1—measurements and simulations

Cited by 6 publications

References 12 publications

Nanoconfined LiBH4 and Enhanced Mobility of Li+ and BH4– Studied by Solid-State NMR

Nanoconfined LiBH4 and Enhanced Mobility of Li+ and BH4– Studied by Solid-State NMR

Wide-Line Solid-State NMR Characterizations of Sodium Alanates

Computer calculation of the Van Vleck second moment for materials with internal rotation of spin groups

Contact Info

Product

Resources

About

Nanoconfined LiBH₄ and Enhanced Mobility of Li⁺and BH₄^– Studied by Solid-State NMR

Nanoconfined LiBH₄ and Enhanced Mobility of Li⁺and BH₄^– Studied by Solid-State NMR