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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)



Ion counting in supercapacitor electrodes using NMR spectroscopy.
JM Griffin, AC Forse, H Wang, NM Trease, PL Taberna, P Simon, CP Grey – Faraday Discussions (2014) 176, 49
Lattice simulation method to model diffusion and NMR spectra in porous materials
C Merlet, AC Forse, JM Griffin, D Frenkel, CP Grey – The Journal of chemical physics (2014) 142, 094701
β-NaMnO 2 : A High-Performance Cathode for Sodium-Ion Batteries
J Billaud, RJ Clément, AR Armstrong, J Canales-Vázquez, P Rozier, CP Grey, PG Bruce – Journal of the American Chemical Society (2014) 136, 17243
Ab initio structure search and in situ 7Li NMR studies of discharge products in the Li-S battery system
KA See, M Leskes, JM Griffin, S Britto, PD Matthews, A Emly, A Van der Ven, DS Wright, AJ Morris, CP Grey, R Seshadri – Journal of the American Chemical Society (2014) 136, 16368
IR Near-Field Spectroscopy and Imaging of Single LixFePO(4) Microcrystals
IT Lucas, AS McLeod, JS Syzdek, DS Middlemiss, CP Grey, DN Basov, R Kostecki – Nano Lett (2015) 15, 1
Identifying the structure of the intermediate, Li2/3CoPO4, formed during electrochemical cycling of LiCoPO4
FC Strobridge, RJ Clément, M Leskes, DS Middlemiss, OJ Borkiewicz, KM Wiaderek, KW Chapman, PJ Chupas, CP Grey – Chemistry of Materials (2014) 26, 6193
Relationships between Mn 3+ Content, Structural Ordering, Phase Transformation, and Kinetic Properties in LiNi x Mn 2– x O 4 Cathode Materials
H Duncan, B Hai, M Leskes, CP Grey, G Chen – Chemistry of Materials (2014) 26, 5374
Architecture Dependence on the Dynamics of Nano-LiFePO4 Electrodes
B Orvananos, R Malik, H-C Yu, A Abdellahi, CP Grey, G Ceder, K Thornton – Electrochimica Acta (2014) 137, 245
Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1-xPO4
FC Strobridge, DS Middlemiss, AJ Pell, M Leskes, RJ Clément, F Pourpoint, Z Lu, JV Hanna, G Pintacuda, L Emsley, A Samoson, CP Grey – Journal of Materials Chemistry A (2014) 2, 11948
Comprehensive Study of the CuF2 Conversion Reaction Mechanism in a Lithium-ion Battery
X Hua, R Robert, L-S Du, KM Wiaderek, M Leskes, KW Chapman, PJ Chupas, CP Grey – Journal of Physical Chemistry C (2014) 118, 15169
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01223 336509

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