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Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations

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Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations. / Dunstan, Matthew T.; Griffin, John M.; Blanc, Frédéric et al.

In: Journal of Physical Chemistry C, Vol. 119, No. 43, 29.10.2015, p. 24255-24264.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Dunstan, MT, Griffin, JM, Blanc, F, Leskes, M & Grey, CP 2015, 'Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations', Journal of Physical Chemistry C, vol. 119, no. 43, pp. 24255-24264. https://doi.org/10.1021/acs.jpcc.5b06647

APA

Dunstan, M. T., Griffin, J. M., Blanc, F., Leskes, M., & Grey, C. P. (2015). Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations. Journal of Physical Chemistry C, 119(43), 24255-24264. https://doi.org/10.1021/acs.jpcc.5b06647

Vancouver

Dunstan MT, Griffin JM, Blanc F, Leskes M, Grey CP. Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations. Journal of Physical Chemistry C. 2015 Oct 29;119(43):24255-24264. Epub 2015 Sep 23. doi: 10.1021/acs.jpcc.5b06647

Author

Dunstan, Matthew T. ; Griffin, John M. ; Blanc, Frédéric et al. / Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations. In: Journal of Physical Chemistry C. 2015 ; Vol. 119, No. 43. pp. 24255-24264.

Bibtex

@article{2ac9aaaffee04c72bcebc79a48dabae3,
title = "Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations",
abstract = "Novel lithium-based materials for carbon capture and storage (CCS) applications have emerged as a promising class of materials for use in CO2 looping, where the material reacts reversibly with CO2 to form Li2CO3, among other phases depending on the parent phase. Much work has been done to try and understand the origin of the continued reactivity of the process even after a layer of Li2CO3 has covered the sorbent particles. In this work, we have studied the lithium and oxygen ion dynamics in Li2CO3 over the temperature range of 293-973 K in order to elucidate the link between dynamics and reactivity in this system. We have used a combination of powder X-ray diffraction, solid-state NMR spectroscopy, and theoretical calculations to chart the temperature dependence of both structural changes and ion dynamics in the sample. These methods together allowed us to determine the activation energy for both lithium ion hopping processes and carbonate ion rotations in Li2CO3. Importantly, we have shown that these processes may be coupled in this material, with the initial carbonate ion rotations aiding the subsequent hopping of lithium ions within the structure. Additionally, this study shows that it is possible to measure dynamic processes in powder or crystalline materials indirectly through a combination of NMR spectroscopy and theoretical calculations.",
author = "Dunstan, {Matthew T.} and Griffin, {John M.} and Fr{\'e}d{\'e}ric Blanc and Michal Leskes and Grey, {Clare P.}",
year = "2015",
month = oct,
day = "29",
doi = "10.1021/acs.jpcc.5b06647",
language = "English",
volume = "119",
pages = "24255--24264",
journal = "The Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "43",

}

RIS

TY - JOUR

T1 - Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations

AU - Dunstan, Matthew T.

AU - Griffin, John M.

AU - Blanc, Frédéric

AU - Leskes, Michal

AU - Grey, Clare P.

PY - 2015/10/29

Y1 - 2015/10/29

N2 - Novel lithium-based materials for carbon capture and storage (CCS) applications have emerged as a promising class of materials for use in CO2 looping, where the material reacts reversibly with CO2 to form Li2CO3, among other phases depending on the parent phase. Much work has been done to try and understand the origin of the continued reactivity of the process even after a layer of Li2CO3 has covered the sorbent particles. In this work, we have studied the lithium and oxygen ion dynamics in Li2CO3 over the temperature range of 293-973 K in order to elucidate the link between dynamics and reactivity in this system. We have used a combination of powder X-ray diffraction, solid-state NMR spectroscopy, and theoretical calculations to chart the temperature dependence of both structural changes and ion dynamics in the sample. These methods together allowed us to determine the activation energy for both lithium ion hopping processes and carbonate ion rotations in Li2CO3. Importantly, we have shown that these processes may be coupled in this material, with the initial carbonate ion rotations aiding the subsequent hopping of lithium ions within the structure. Additionally, this study shows that it is possible to measure dynamic processes in powder or crystalline materials indirectly through a combination of NMR spectroscopy and theoretical calculations.

AB - Novel lithium-based materials for carbon capture and storage (CCS) applications have emerged as a promising class of materials for use in CO2 looping, where the material reacts reversibly with CO2 to form Li2CO3, among other phases depending on the parent phase. Much work has been done to try and understand the origin of the continued reactivity of the process even after a layer of Li2CO3 has covered the sorbent particles. In this work, we have studied the lithium and oxygen ion dynamics in Li2CO3 over the temperature range of 293-973 K in order to elucidate the link between dynamics and reactivity in this system. We have used a combination of powder X-ray diffraction, solid-state NMR spectroscopy, and theoretical calculations to chart the temperature dependence of both structural changes and ion dynamics in the sample. These methods together allowed us to determine the activation energy for both lithium ion hopping processes and carbonate ion rotations in Li2CO3. Importantly, we have shown that these processes may be coupled in this material, with the initial carbonate ion rotations aiding the subsequent hopping of lithium ions within the structure. Additionally, this study shows that it is possible to measure dynamic processes in powder or crystalline materials indirectly through a combination of NMR spectroscopy and theoretical calculations.

U2 - 10.1021/acs.jpcc.5b06647

DO - 10.1021/acs.jpcc.5b06647

M3 - Journal article

AN - SCOPUS:84946095807

VL - 119

SP - 24255

EP - 24264

JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

SN - 1932-7447

IS - 43

ER -