DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3-Reference-Cited by-同舟云学术

DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3

Published:2016 Issue:47 Volume:6 Page:41015-41024
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Ferreira Ary R.¹²³⁴,Reuter Karsten¹²³⁴,Scheurer Christoph¹²³⁴

Affiliation:

1. Department of Chemistry

2. Technische Universität München (TUM)

3. Garching

4. Germany

Abstract

Energy barriers for Li⁺ migration in Li₂ZrO₃ as well as GIPAW NMR isotropic spectral parameters for⁷ Li were computed, aiming to provide guidance for the interpretation and prediction of spectra of more complex systems like materials for LIBs.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA03339C

Reference57 articles.

1. Fast neutron irradiation results on Li2O, Li4SiO4, Li2ZrO3 and LiAlO2

2. Isotope exchange reaction in Li2ZrO3 packed bed

3. Hot atom chemical behavior of tritium in neutron-irradiated Li2TiO3 and Li2ZrO3

4. Study on Tritium Release Behavior from Li2ZrO3

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