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

Dunstan, Matthew T, Griffin, John M, Blanc, Frederic ORCID: 0000-0001-9171-1454, Leskes, Michal and Grey, Clare P (2015) Ion Dynamics in Li₂CO₃ Studied by Solid-State NMR and First-Principles Calculations. JOURNAL OF PHYSICAL CHEMISTRY C, 119 (43). pp. 24255-24264.

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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.

Item Type:	Article
Subjects:	?? QD ??
Depositing User:	Symplectic Admin
Date Deposited:	01 Mar 2016 14:47
Last Modified:	17 Oct 2023 01:10
DOI:	10.1021/acs.jpcc.5b06647
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/2053319

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• Ion Dynamics in Li2CO3 Studied by Solid-State NMR and First-Principles Calculations. (deposited 06 Oct 2015 14:35)
  • Ion Dynamics in Li₂CO₃ Studied by Solid-State NMR and First-Principles Calculations. (deposited 01 Mar 2016 14:47) [Currently Displayed]