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Deuterium Exchange Dynamics in Zr_2NiD_(4.8) Studied by ^2H MAS NMR Spectroscopy

Kim, Chul and Hwang, Son-Jong and Bowman, Robert C., Jr. and Sørby, Magnus H. and Hauback, Bjørn (2015) Deuterium Exchange Dynamics in Zr_2NiD_(4.8) Studied by ^2H MAS NMR Spectroscopy. Journal of Alloys and Compounds, 645 (S1). S361-S364. ISSN 0925-8388.

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Variable temperature (VT) ^2H magic angle spinning (MAS) spectroscopy was employed to measure deuterium diffusion behavior in the Zr_2NiD_(4.8) phase. ^2H MAS NMR spectrum at ∼190 K provides with well-resolved 4 different site occupancies which can be assigned based on the crystal structure (16k (Zr_2Ni_2), 32m (Zr_3Ni), Zr_4 (16/ and 4b)). As the temperature rises, the ^2H peaks sensitively reflect the exchange behavior among the sites with evident change at around 230 K and reaching a uniform distribution of site occupancies, indistinguishable in NMR timescale, above 245 K. This behavior is reflected by the collapse of the ^2H MAS spectrum into a single peak. From analyses of VT MAS NMR spectra, we were able to extract multiple hopping rates and activation energies among face sharing interstices: for example, 32m ↔ 16/ hopping shows _(τc)=2.8×10^(-4)s at 245 K and E_a = 62.2 kJ/mol.

Item Type:Article
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URLURL TypeDescription
Hwang, Son-Jong0000-0002-3210-466X
Bowman, Robert C., Jr.0000-0002-2114-1713
Alternate Title:Deuterium Exchange Dynamics in Zr2NiD(4.8) Studied by 2H MAS NMR Spectroscopy
Additional Information:© 2014 Elsevier. Available online 31 December 2014. This research was also supported by Basic Science Research Program through the National Research Foundation of Republic of Korea (NRF) funded by the Ministry of Education, Science and Technology (2010-0011558). This work was partially supported by DOE through Award Numbers DE-AI-01-05EE11105. The NMR facility at the California Institute of Technology was supported by the National Science Foundation (NSF) under Grant Number 9724240 and partially supported by the MRSEC Program of the NSF under Award Number DMR-520565.
Funding AgencyGrant Number
National Research Foundation of Korea (NRF)2010-0011558
Department of Energy (DOE)DE-AI-01-05EE11105
Subject Keywords:Metal hydrides; Zr2NiHx; Deuterium hopping; Multiple site diffusion; Variable temperature MAS NMR
Issue or Number:S1
Record Number:CaltechAUTHORS:20150112-092248120
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Official Citation:Chul Kim, Son-Jong Hwang, Robert C. Bowman Jr., Magnus H. Sørby, Bjørn Hauback, Deuterium exchange dynamics in Zr2NiD4.8 studied by 2H MAS NMR spectroscopy, Journal of Alloys and Compounds, Volume 645, Supplement 1, 5 October 2015, Pages S361-S364, ISSN 0925-8388, (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:53553
Deposited By: Ruth Sustaita
Deposited On:13 Jan 2015 20:11
Last Modified:03 Oct 2019 07:50

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