St Andrews Research Repository

St Andrews University Home
View Item 
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  • Login
JavaScript is disabled for your browser. Some features of this site may not work without it.

A structural investigation of organic battery anode materials by NMR crystallography

Thumbnail
View/Open
Whewell_2022_MRC_structural_investigation_organic_battery_anode_materials_NMR_CC.pdf (3.681Mb)
Date
26/01/2022
Author
Whewell, Tommy
Seymour, Valerie R.
Griffiths, Kieran
Halcovitch, Nathan R.
Desai, Aamod V.
Morris, Russell E.
Armstrong, A. Robert
Griffin, John M.
Keywords
QD Chemistry
DAS
Metadata
Show full item record
Altmetrics Handle Statistics
Altmetrics DOI Statistics
Abstract
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.
Citation
Whewell , T , Seymour , V R , Griffiths , K , Halcovitch , N R , Desai , A V , Morris , R E , Armstrong , A R & Griffin , J M 2022 , ' A structural investigation of organic battery anode materials by NMR crystallography ' , Magnetic Resonance in Chemistry , vol. Early View . https://doi.org/10.1002/mrc.5249
Publication
Magnetic Resonance in Chemistry
Status
Peer reviewed
DOI
https://doi.org/10.1002/mrc.5249
ISSN
0749-1581
Type
Journal article
Rights
Copyright © 2022 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Description
V.R.S., A.V.D., A.R.A. R.E.M. and J.M.G.are indebted to the Faraday Institution NEXGENNA project (FIRG018) for financial support. We acknowledge the support of the Leverhulme Doctoral Scholarships Programme in “Material Social Futures” (grant number DS-2017-036) for the provision of a PhD studentship to T.W. We acknowledge the support from CCP-NC, funded by the EPSRC (EP/M022501/1), and the UKCP consortium, funded by the EPSRC (EP/P025561/1). K.G. acknowledges the Leverhulme Trust (Research Project Grant Number RPG-2018-395). We are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by the EPSRC (EP/P020194). The UK High-Field Solid-State NMR Facility used in this research was funded by EPSRC and BBSRC (EP/T015063/1) as well as, for the1 GHz instrument, EP/R029946/1.
Collections
  • University of St Andrews Research
URI
http://hdl.handle.net/10023/24765

Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.

Advanced Search

Browse

All of RepositoryCommunities & CollectionsBy Issue DateNamesTitlesSubjectsClassificationTypeFunderThis CollectionBy Issue DateNamesTitlesSubjectsClassificationTypeFunder

My Account

Login

Open Access

To find out how you can benefit from open access to research, see our library web pages and Open Access blog. For open access help contact: openaccess@st-andrews.ac.uk.

Accessibility

Read our Accessibility statement.

How to submit research papers

The full text of research papers can be submitted to the repository via Pure, the University's research information system. For help see our guide: How to deposit in Pure.

Electronic thesis deposit

Help with deposit.

Repository help

For repository help contact: Digital-Repository@st-andrews.ac.uk.

Give Feedback

Cookie policy

This site may use cookies. Please see Terms and Conditions.

Usage statistics

COUNTER-compliant statistics on downloads from the repository are available from the IRUS-UK Service. Contact us for information.

© University of St Andrews Library

University of St Andrews is a charity registered in Scotland, No SC013532.

  • Facebook
  • Twitter