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Professor Clare Grey FRS

Portrait of cpg27

Room M21

Materials Chemistry: Structure and Function

We use a wide range of techniques, including solid state NMR and diffraction, to investigate local structure and the role that this plays in controlling the physical properties of technologically important, but disordered materials.

Rechargeable Lithium-Ion Batteries (LIBs)

New batteries are required for transport applications and for storage and load-leveling on the electrical grid. These batteries should be capable of being charged and discharged faster, and should store much more power, than the batteries currently available. This requires the development of new electrode chemistries and an understanding of how these systems function. To this end, we probe the mechanisms for lithium insertion and extraction by using 6Li/7Li NMR and investigate the effect of local structure and electronic properties on LIB battery performance. Two types of electrode materials are investigated, those that operate via intercalation reactions, where the structure remains largely intact upon Li insertion, and those that react via conversion reactions where the structures transform completely upon reaction with Li. In the latter reactions, our studies focus on identifying the nano-sized (or amorphous) phases that form on Li reaction, how they are formed and how to improve the reversibilities of these reactions. Studies of intercalation compounds include the effect of cation doping and ordering on the mechanisms by which these materials react.


In-situ NMR Studies of LIBs

We have developed NMR methodology to monitor structural changes that occur during the operation of a battery. These in-situ NMR studies allow us to, for example, capture metastable phases, follow reactions between the electrolyte and the electrode materials and to investigate the effect of rapid charging and cycling of the battery.


Solid-State Electrolytes for Fuel Cell Membranes

We use NMR to study investigate mechanisms for ionic conduction. By identifying individual crystallographic or interstitial sites in often highly disordered materials, we can determine which sites are responsible for ionic conduction, where the vacancies or interstitial ions are located, and obtain a much deeper understanding of how these materials function as ionic conductors. Current studies focus on perovskite materials, which can act as both oxygen and proton (when hydrated) conductors.


Select Recent Publications

“Capturing metastable structures during high rate cycling of LiFePO4 nanoparticle electrodes”, H. Liu, F. C. Strobridge, O. J. Borkiewicz, K. M. Wiaderek, K. W. Chapman, P. J. Chupas, Clare P. Grey, Science, 344, no 6191 (2014) DOI: 10.1126/science.1252817.  The paper can be downloaded, free of charge, via the following links.  



Full Text:

“On the Cause of the Excess Capacities in Metal Oxide/Fluoride Battery Electrodes” , Y.-Y. Hu, Z. Liu, K. –W. Nam, O. J. Borkiewicz, X. Hua, J. Cheng, M. Dunstan, X. Yu, L.-S. Du, K. W. Chapman, P. J. Chupas, X. Yang, Clare P. Grey, Nature Materials 12, 1130 – 1136 (2013).

“Proton trapping in yttrium-doped barium zirconate”, Y. Yamazaki, F. Blanc, Y. Okuyama, L. Buannic, J.C. Lucio-Vega, C.P. Grey, and S.M. Haile, Nature Materials, 12, 647 – 651 (2013). 

“Density functional theory-based bond pathway decompositions of hyperfine shifts: Equipping solid-state NMR to characterize atomic environments in paramagnetic materials”, D.S. Middlemiss, A.J. Ilott, R.J. Clément, F.C. Strobridge, and C.P. Grey, Chem. Mat., 25, 1723-1734 (2013).

7Li MRI of Li batteries reveals location of microstructural lithium”, S. Chandrashekar, S.M. Trease, H.J. Chang, L.S. Du, C.P. Grey and A. Jerschow, Nature Materials, 11, 311-315, (2012).

"In situ NMR Observation of the Formation of Metallic Lithium Microstructures in Lithium Batteries", R. Bhattacharyya, B. Key, H. Chen, A.S. Best, A.F. Hollenkamp, and C.P. Grey, Nature Materials, 9, 504-510 (2010)

"A study of the lithium conversion mechanism of iron fluoride in a Li ion battery, by using solid state NMR, XRD and PDF analysis studies", N. Yamakawa, M. Jiang, B. Key and C. P. Grey, J. Am. Chem. Soc., 131, 10525-10536 (2009)

"Real-time NMR Investigations of Structural Changes in Silicon Electrodes for Lithium-ion Batteries", B. Key, R. Bhattacharyya, M. Morcrette, V. Seznéc, J.-M. Tarascon and C. P. Grey, J. Am. Chem. Soc., 131, 9239-9249 (2009)



Probing Dynamic Processes in Lithium-Ion Batteries by In Situ NMR Spectroscopy: Application to Li1.08 Mn1.92 O4 Electrodes.
L Zhou, M Leskes, T Liu, CP Grey – Angew Chem Int Ed Engl (2015)
The Morphology of TiO2 (B) Nanoparticles.
X Hua, Z Liu, PG Bruce, CP Grey – Journal of the American Chemical Society (2015) 137, 150930095943005
Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2
ID Seymour, S Chakraborty, DS Middlemiss, DJ Wales, CP Grey – Chemistry of Materials (2015) 27, 5550
Finite pulse effects in CPMG pulse trains on paramagnetic materials.
M Leskes, CP Grey – Physical chemistry chemical physics : PCCP (2015) 17, 22311
Investigating Li Microstructure Formation on Li Anodes for Lithium Batteries by in Situ 6Li/7Li NMR and SEM
HJ Chang, NM Trease, AJ Ilott, D Zeng, LS Du, A Jerschow, CP Grey – Journal of Physical Chemistry C (2015) 119, 16443
Defect-Tolerant Diffusion Channels for Mg 2+ Ions in Ribbon-Type Borates: Structural Insights into Potential Battery Cathodes MgVBO 4 and Mg x Fe 2– x B 2 O 5
S-H Bo, CP Grey, PG Khaifah – Chemistry of Materials (2015) 27, 4630
Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid Electrolytes
Y Deng, C Eames, JN Chotard, F Lalère, V Seznec, S Emge, O Pecher, CP Grey, C Masquelier, MS Islam – Journal of the American Chemical Society (2015) 137, 9136
In situ NMR and electrochemical quartz crystal microbalance techniques reveal the structure of the electrical double layer in supercapacitors.
JM Griffin, AC Forse, WY Tsai, PL Taberna, P Simon, CP Grey – Nature materials (2015) 14, 812
Dependence on Crystal Size of the Nanoscale Chemical Phase Distribution and Fracture in LixFePO4
YS Yu, C Kim, DA Shapiro, M Farmand, D Qian, T Tyliszczak, AL Kilcoyne, R Celestre, S Marchesini, J Joseph, P Denes, T Warwick, FC Strobridge, CP Grey, H Padmore, YS Meng, R Kostecki, J Cabana – Nano Lett (2015) 15, 4282
H-2 and Al-27 Solid-State NMR Study of the Local Environments in Al-Doped 2-Line Ferrihydrite, Goethite, and Lepidocrocite
J Kim, AJ Ilott, DS Middlemiss, NA Chernova, N Pinney, D Morgan, CP Grey – Chem Mater (2015) 27, 3966
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01223 336509

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