A structural investigation of organic battery anode materials by NMR crystallography.

Autor: Whewell T; Department of Chemistry, Lancaster University, Lancaster, UK., Seymour VR; Department of Chemistry, Lancaster University, Lancaster, UK.; The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, UK., Griffiths K; Department of Chemistry, Lancaster University, Lancaster, UK., Halcovitch NR; Department of Chemistry, Lancaster University, Lancaster, UK., Desai AV; The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, UK.; EastChem School of Chemistry, University of St Andrews, St Andrews, UK., Morris RE; The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, UK.; EastChem School of Chemistry, University of St Andrews, St Andrews, UK., Armstrong AR; The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, UK.; EastChem School of Chemistry, University of St Andrews, St Andrews, UK., Griffin JM; Department of Chemistry, Lancaster University, Lancaster, UK.; The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, UK.; Materials Science Institute, Lancaster University, Lancaster, UK.
Jazyk: angličtina
Zdroj: Magnetic resonance in chemistry : MRC [Magn Reson Chem] 2022 May; Vol. 60 (5), pp. 489-503. Date of Electronic Publication: 2022 Jan 26.
DOI: 10.1002/mrc.5249
Abstrakt: Conjugated alkali metal dicarboxylates have recently received attention for applications as organic anode materials in lithium- and sodium-ion batteries. In order to understand and optimise these materials, it is important to be able to characterise both the long-range and local aspects of the crystal structure, which may change during battery cycling. Furthermore, some materials can display polymorphism or hydration behaviour. NMR crystallography, which combines long-range crystallographic information from diffraction with local information from solid-state NMR via interpretation aided by DFT calculations, is one such approach, but this has not yet been widely applied to conjugated dicarboxylates. In this work, we evaluate the application of NMR crystallography for a set of model lithium and sodium dicarboxylate salts. We investigate the effect of different DFT geometry optimisation strategies and find that the calculated NMR parameters are not systematically affected by the choice of optimisation method, although the inclusion of dispersion correction schemes is important to accurately reproduce the experimental unit cell parameters. We also observe hydration behaviour for two of the sodium salts and provide insight into the structure of an as-yet uncharacterised structure of sodium naphthalenedicarboxylate. This highlights the importance of sample preparation and characterisation for organic sodium-ion battery anode materials in particular.
(© 2022 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd.)
Databáze: MEDLINE
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