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Professor Clare Grey FRS

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 Batteries

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 study a variety of different rechargeable batteries including lithium and sodium ion batteries (LIBs and NIBs).  We probe the mechanisms for lithium insertion and extraction by, for example, 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 Battery and Supercapacitor Function

We have developed NMR methodology to monitor structural changes that occur during the operation of a battery/supercapacitor. 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.  For supercapacitors, we can, for example, monitor ions entering or leaving the pores of the highly porous materials that form the electrodes of these devices. 


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

"Cycling Li-O-2 batteries via LiOH formation and decomposition", T. Liu, M. Leskes, W.J. Yu, A.J. Moore, L.N. Zhou, P.M. Bayley, G. Kim, C.P. Grey, Science, 350, 530-533 (2015). DOI: 10.1126/science.aac7730

“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.  

“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)



Lithiation Thermodynamics and Kinetics of the TiO2 (B) Nanoparticles
X Hua, Z Liu, MG Fischer, O Borkiewicz, PJ Chupas, KW Chapman, U Steiner, PG Bruce, CP Grey
– Journal of the American Chemical Society
Effects of Antisite Defects on Li Diffusion in LifePO(4) Revealed, by Li Isotope Exchange
H Liu, MJ Choe, RA Enrique, B Orvañanos, L Zhou, T Liu, K Thornton, CP Grey
– Journal of Physical Chemistry C
Metal-Organic Nanosheets Formed via Defect-Mediated Transformation of a Hafnium Metal-Organic Framework.
MJ Cliffe, E Castillo-Martínez, Y Wu, J Lee, AC Forse, FCN Firth, PZ Moghadam, D Fairen-Jimenez, MW Gaultois, JA Hill, OV Magdysyuk, B Slater, AL Goodwin, CP Grey
– Journal of the American Chemical Society
Structural Stability from Crystallographic Shear in TiO 2 –Nb 2 O 5 Phases: Cation Ordering and Lithiation Behavior of TiNb 24 O 62
KJ Griffith, A Senyshyn, CP Grey
– Inorg Chem
Exploring Oxygen Activity in the High Energy P2-Type Na 0.78 Ni 0.23 Mn 0.69 O 2 Cathode Material for Na-Ion Batteries
C Ma, J Alvarado, J Xu, RJ Clément, M Kodur, W Tong, CP Grey, YS Meng
– Journal of the American Chemical Society
Structural Evolution and Atom Clustering in β-SiAlON: β-Si6-zAlzOzN8-z.
C Cozzan, KJ Griffith, G Laurita, JG Hu, CP Grey, R Seshadri
– Inorg Chem
Surface-Sensitive NMR Detection of the Solid Electrolyte Interphase Layer on Reduced Graphene Oxide
M Leskes, G Kim, T Liu, AL Michan, F Aussenac, P Dorffer, S Paul, CP Grey
– Journal of Physical Chemistry Letters
Direct observation of ion dynamics in supercapacitor electrodes using in situ diffusion NMR spectroscopy
AC Forse, JM Griffin, C Merlet, J Carretero-Gonzalez, A-RO Raji, NM Trease, CP Grey
– Nature Energy
Enhanced efficiency of solid-state NMR investigations of energy materials using an external automatic tuning/matching (eATM) robot
O Pecher, DM Halat, J Lee, Z Liu, KJ Griffith, M Braun, CP Grey
– Journal of Magnetic Resonance
DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids
R Pigliapochi, AJ Pell, ID Seymour, CP Grey, D Ceresoli, M Kaupp
– Physical Review B
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01223 336509

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