Research Highlights

Multi-Scale Modelling

Modelling the effects of thermal gradients induced by tab and surface cooling on lithium ion cell performance, Yan Zhao, Yatish Patel, Teng Zhang and Gregory J. Offer, Journal of The Electrochemical Society, 165 (13), pp. A3169-A3178, (2018), DOI 10.1149/2.0901813jes

Non-equilibrium crystallization pathways of manganese oxides in aqueous solution, Wenhao Sun, Daniil A. Kitchaev, Denis Kramer & Gerbrand Ceder, Nature Comms., 10, 573 (2019)

Solid electrolyte interphase: Can faster formation at lower potentials yield better performance?, Antonopoulos, B.K., Electrochimica Acta, 269 pp. 331-339, (2018), DOI 10.1016/j.electacta.2018.03.007

Catalysing surface film formation, Hoster, H.E., Nature Catalysis, 1 (4), pp. 236-237, (2018), DOI 10.1038/s41929-018-0060-2

Formation of the Solid Electrolyte Interphase at Constant Potentials: a Model Study on Highly Oriented Pyrolytic Graphite, Antonopoulos, B.K., Batteries & Supercaps, 1 (3), pp. 110-121 (2018), DOI 10.1002/batt.201800029

Quantifying structure dependent responses in Li-ion cells with excess Li spinel cathodes: matching voltage and entropy profiles through mean field models, Schlueter, S, Physical Chemistry Chemical Physics, 20 (33), pp. 21417-29, (2018), DOI 10.1039/C8CP02989J

Fluid-enhanced surface diffusion controls intraparticle phase transformations, Li Y, et al., Nature Materials, 17, pp. 915–922, (2018), DOI 10.1038/s41563-018-0168-4

Oxidation states and iconicity, Walsh, A. et al., Nature Materials, 17, pp. 958–964, (2018), DOI 10.1038/s41563-018-0165-7

Correlated Polyhedral Rotations in the Absence of Polarons During Electrochemical Insertion of Lithium in ReO3, N. H. Bashian, S. Zhou, A. M. Ganose, J. W. Stiles, A. Ee, D. S. Ashby, M. Zuba, D. O. Scanlon, L. F. J. Piper, B. Dunn, and B. C. Melot, ACS Energy Letters, 3 (10), pp 2513–2519, (2018), DOI 10.1021/acsenergylett.8b01179

Controlled Hydroxy-fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries, Ma, J., Chemical Communications, Aug 2018, DOI:10.1039/C8CC04136A    

Elucidating lithium-ion and proton dynamics in anti-perovskite solid electrolytes, Dawson, J.A., Energy & Environmental Science, 11 (10), pp. 2993-3002, (2018), DOI 10.1039/c8ee00779a

The effect of cell-to-cell variations and thermal gradients on the performance and degradation of Li-ion battery packs, Xinhua Liu, Weilong Ai, Max Naylor Marlow, Yatish Patel, Billy Wu, Applied Energy, Volume 248, pp 489-499.

Incorporating Dendrite Growth into Continuum Models of Electrolytes: Insights from NMR Measurements and Inverse Modelling, Athinthra K. Sethurajan, Jamie M. Foster, Giles Richardson, Sergey A. Krachkovskiy, J. David Bazak, Gillian R. Goward and Bartosz Protas, J. Electrochem. Soc. 2019 166(8): A1591-A1602.

The Cell Cooling Coefficient: A Standard to Define Heat Rejection from Lithium-Ion Batteries, Alastair Hales, Laura Bravo Diaz, Mohamed Waseem Marzook, Yan Zhao, Yatish Patel, and Gregory Offer  J. Electrochem. Soc. volume 166, issue 12, (2019) A2383-A2395 doi: 10.1149/2.0191912jes

Temperature Considerations for Charging Li-Ion Batteries: Inductive Versus Mains Charging Modes for Portable Electronic Devices, Melanie. J. Loveridge, Chaou C. Tan, Faduma M. Maddar, Guillaume Remy, Mike Abbott, Shaun Dixon, Richard McMahon, Ollie Curnick, Mark Ellis, Mike Lain, Anup Barai, Mark Amor-Segan, Rohit Bhagat, and Dave Greenwood, ACS Energy Letters 2019 4 (5), 1086-1091, DOI: 10.1021/acsenergylett.9b00663

Impact of Anion Vacancies on the Local and Electronic Structures of Iron-Based Oxyfluoride Electrodes, Mario Burbano, Mathieu Duttine, Benjamin J. Morgan, Olaf J. Borkiewicz, Karena W. Chapman, Alain Wattiaux, Alain Demourgues, Henri Groult, Mathieu Salanne, Damien Dambournet; J. Phys. Chem. Lett. 2019, 10,1, 107-112, December 19, 2018 https://doi.org/10.1021/acs.jpclett.8b03503

Quick-start guide for first-principles modelling of semiconductor interfaces, Ji-Sang Park, Young-Kwang Jung, Keith T Butler and Aron Walsh, 20 November 2018, Journal of Physics: Energy, Volume 1, Number 1

pyscses: a PYthon Space-Charge Site-Explicit Solver, Wellock et al., 2019, Journal of Open Source Software, 4(35), 1209, https://doi.org/10.21105/joss.01209

Can Electric Vehicles significantly reduce our dependence on non-renewable energy? Scenarios of compact vehicles in the UK as a case in point, Raugei, M., Hutchinson A., Morrey D., 2018. Journal of Cleaner Production, 6.4, 1 https://doi.org/10.1016/j.jclepro.2018.08.107

Aligned Ionogel Electrolytes for High‐Temperature Supercapacitors, Liu, X., Advanced Science, Jan 2019, DOI:10.1002/advs.201801337

Transitions of Lithium Occupation in Graphite: A Physically Informed Model in the Dilute Lithium Occupation Limit Supported by Electrochemical and Thermodynamic Measurements, Mercer, M., Electrochimica Acta, Nov 2019, DOI:10.1016/j.electacta.2019.134774

Lithium-ion Battery Fast Charging: A Review, Tomaszewska, A., eTransportation, Aug 2019, DOI:10.1016/j.etran.2019.100011

Smart and Hybrid Balancing System: Design, Modeling and Experimental Demonstration, Pinto de Castro, R., IEEE Transactions on Vehicular Technology, Jul 2019, DOI:10.1109/TVT.2019.2929653

Faster Lead-Acid Battery Simulations from Porous-Electrode Theory: I. Physical Model, Sulzer, V., J. Electrochem. Soc., Jul 2019, DOI:10.1149/2.0301910jes

Faster Lead-Acid Battery Simulations from Porous-Electrode Theory: Part II. Asymptotic Analysis, Sulzer, V., J. Electrochem. Soc., Jul 2019, DOI:10.1149/2.0441908jes

Electrochemical Thermal-mechanical Modelling of Stress Inhomogeneity in Lithium-ion Pouch Cells, Ai, W., J. Electrochem. Soc., Oct 2019, DOI:10.1149/2.0122001JES

Highly Anisotropic Thermal Transport in LiCoO2, Yang, H., J. Phys. Chem. Lett., Sep 2019, DOI:10.1021/acs.jpclett.9b02073

Crystal-torture: A Crystal Tortuosity Module, O’Rourke, C., J. Open Source Soft., Jun 2019, DOI:10.21105/joss.01306

Data-driven Health Estimation and Lifetime Prediction of Lithium-ion Batteries: a Review, Li, Y., Renewable and Sustainable Energy Reviews, Oct 2019, DOI:10.1016/j.rser.2019.109254

Communication—Why High-Precision Coulometry and Lithium Plating Studies on Commercial Lithium-Ion Cells Require Thermal Baths, Zulke, A., J. Electrochem. Soc., Aug 2019, DOI:10.1149/2.0841913jes

Review and Performance Comparison of Mechanical-chemical Degradation Models for Lithium-ion Batteries, Reniers, J., J. Electrochem. Soc., Sep 2019, DOI:10.1149/2.0281914jes

How to Cool Lithium Ion Batteries: Optimising Cell Design using a Thermally Coupled Model, Zhao, Y., J. Electrochem. Soc., Aug 2019, DOI:10.1149/2.0501913jes    

Experimental and Numerical Analysis to Identify the Performance Limiting Mechanisms in Solid-state Lithium Cells Under Pulse Operating Conditions, Pang, M., Physical Chemistry Chemical Physics, Sep 2019, DOI:10.1039/C9CP03886H    

Composition-Dependent Thermodynamic and Mass-Transport Characterization of Lithium Hexafluorophosphate in Propylene Carbonate, Hou, T., Electrochimica Acta, Oct 2019, DOI:10.1016/j.electacta.2019.135085    

Exploiting Cationic Vacancies for Increased Energy Densities in Dual-ion Batteries, Koketsu, T., Energy Storage Materials, Oct 2019, DOI:10.1016/j.ensm.2019.10.019    

Battery Safety: Data-Driven Prediction of Failure, Finegan, D. P., Joule, Nov 2019, DOI:10.1016/j.joule.2019.10.013    

Descriptors for Electron and Hole Charge Carriers in Metal Oxides, Davies, D. W., J. Phys. Chem. Lett., Dec 2019, DOI:10.1021/acs.jpclett.9b03398    

Effect of Temperature on The Kinetics of Electrochemical Insertion of Li-Ions into a Graphite Electrode Studied by Kinetic Monte Carlo, Gavilán-Arriazu, E. M., J. Electrochem. Soc., Jan 2020, DOI:10.1149/2.0332001JES    

SOLBAT

Lithium Transport in Li4.4M0.4M'0.6S4 (M = Al3+, Ga3+, and M' = Ge4+, Sn4+): Combined Crystallographic, Conductivity, Solid State NMR, and Computational Studies, B, T. Leube, K, K. Inglis, E. Carrington, P. M. Sharp, J. F. Shin, A. R. Neale, T. D. Manning, M. J. Pitcher, L. J. Hardwick, M. S. Dyer, F. Blanc, J. B. Claridge, and M. J. Rosseinsky, Chem. Matter., (2018), DOI 0.1021/acs.chemmater.8b03175

Low-Dose Aberration-Free Imaging of Li-Rich Cathode Materials at Various States of Charge Using Electron Ptychography, Juan G. Lozano, Gerardo T. Martinez, Liyu Jin , Peter D. Nellist, and Peter G. Bruce, Nano Lett., 2018, 18 (11), pp 6850–6855, DOI: 10.1021/acs.nanolett.8b02718DOI - 10.1021/acs.nanolett.8b02718

Selective and Facile Synthesis of Sodium Sulfide and Sodium Disulfide Polymorphs, Hany El-Shinaw, Edmund J. Cussen, and Serena A. Corr, Inorg. Chem., 2018, 57 (13), pp 7499–7502, DOI:10.1021/acs.inorgchem.8b00776

Na1.5La1.5TeO6: Na+ conduction in a novel Na-rich double perovskite, M. Amores, P. J. Baker, E. J. Cussen and S. A. Corr, Chem. Commun., 2018,54, 10040-10043, DOI:10.1039/C8CC03367F

7Li NMR Chemical Shift Imaging To Detect Microstructural Growth of Lithium in All-Solid-State Batteries, Lauren E. Marbella, Stefanie Zekoll, Jitti Kasemchainan, Steffen P. Emge, Peter G. Bruce, and Clare P. Grey Chem. Mater. 20193182762-2769 DOI - 10.1021/acs.chemmater.8b04875

What Triggers Oxygen Loss in Oxygen Redox Cathode Materials? Robert A. House, Urmimala Maitra, Liyu Jin, Juan G. Lozano, James W. Somerville, Nicholas H. Rees, Andrew J. Naylor, Laurent C. Duda, Felix Massel, Alan V. Chadwick, Silvia Ramos, David M. Pickup, Daniel E. McNally, Xingye Lu, Thorsten Schmitt, Matthew R. Roberts, and Peter G. Bruce Chem. Mater.20193193293-3300 DOI - 10.1021/acs.chemmater.9b00227

Nature of the “Z”-phase in Layered Na-ion Battery Cathodes, James W. Somerville, Adam Sobkowiak, Nuria Tapia-Ruiz, Juliette Billaud, Juan G. Lozano, Robert A. House, Leighanne C. Gallington, Tore Ericsson, Lennart Häggström, Matthew R. Roberts, Urmimala Maitra and Peter G. Bruce Energy and Environmental Science DOI - 10.1039/C8EE02991A

Critical stripping current leads to dendrite formation on plating in lithium anode solid electrolyte cells, Jitti Kasemchainan, Stefanie Zekoll, Dominic Spencer Jolly, Ziyang Ning, Gareth O. Hartley, James Marrow & Peter G. Bruce, Nature Materials (2019)

Advanced Spectroelectrochemical Techniques to Study Electrode Interfaces Within Lithium-Ion and Lithium-Oxygen Batteries, Cowan, A., Annual Review of Analytical Chemistry, Jun 2019, DOI:10.1146/annurev-anchem-061318-115303

Co-spray Printing of LiFePO4 and PEO-Li1.5Al0.5Ge1.5(PO4)3 Hybrid Electrodes for All-solid-state Li-ion Battery Applications, Bu, J., Journal of Materials Chemistry A, Aug 2019, DOI:10.1039/C9TA03824H

Dental Resin Monomer Enables Unique NbO2/Carbon Lithium‐Ion Battery Negative Electrode with Exceptional Performance, Ji, Q., Advanced Functional Materials, Aug 2019, DOI:10.1002/adfm.201904961    

Dendrite Nucleation in Lithium-Conductive Ceramics, Li, G., Physical Chemistry Chemical Physics, Sep 2019, DOI:10.1039/C9CP03884A     

Depth-Dependent Oxygen Redox Activity in Lithium-Rich Layered Oxide Cathodes, Naylor, A. J., J. Mater. Chem. A, Sep 2019, DOI:10.1039/C9TA09019C    

A Facile Synthetic Approach to Nanostructured Li2S Cathodes for Rechargeable Solid-State Li–S Batteries, El-Shinawi, H., Nanoscale, Oct 2019, DOI:10.1039/C9NR06239D    

A New Approach to Very High Lithium Salt Content Quasi-Solid State Electrolytes for Lithium Metal Batteries Using Plastic Crystals, Al-Masri, D., J. Mater. Chem. A, Oct 2019, DOI:10.1039/C9TA11175A    

The Interface Between Li6.5La3Zr1.5Ta0.5O12 and Liquid Electrolyte, Liu, J., Joule, Oct 2019, DOI:10.1016/j.joule.2019.10.001    

Is Nitrogen Present in Li3N·P2S5 Solid Electrolytes Produced by Ball Milling?, Hartley, G. O., Chemistry of Materials, Nov 2019, DOI:10.1021/acs.chemmater.9b01853    

Superstructure Control of First-Cycle Voltage Hysteresis in Oxygen-Redox Cathodes, House, R. A., Nature, Dec 2019, DOI:10.1038/s41586-019-1854-3    

Sodium/Na β″ Alumina Interface: Effect of Pressure on Voids, Jolly, D. S., ACS Appl. Mater. Interfaces, Dec 2019, DOI:10.1021/acsami.9b17786    

Degradation

Evolution of Electrochemical Cell Designs for In-Situ and Operando 3D Characterization, Tan C, Daemi SR, Taiwo, Heenan TMM, Brett DJL, Shearing PR., Materials (Basel), (2018) Nov 1;11(11). pii: E2157, DOI: 10.3390/ma11112157

In‐Situ Electrochemical SHINERS Investigation of SEI Composition on Carbon‐Coated Zn0.9Fe0.1O Anode for Lithium‐Ion Batteries, Laura Cabo‐Fernandez, Dominic Bresser, Filipe Braga, Stefano Passerini, Laurence J. Hardwick, Batteries & Supercaps, 2018, https://doi.org/10.1002/batt.201800063

Modelling and experiments to identify high-risk failure scenarios for testing the safety of lithium-ion cells, Donal P. Finegan, John Darst, William Walker, Qibo Li, Chuanbo Yang, Rhodri Jervis, Thomas M.M.Heenan Jennifer Hack, James C.Thomas, Alexander Rack, Dan J.L. Brett, Paul R. Shearing, Matt Keyser, Eric Darcy, Journal of Power Sources, Volume 417, 31 March 2019, Pages 29-41
https://doi.org/10.1016/j.jpowsour.2019.01.077

4D Visualisation of in situ nano-compression of Li-ion cathode materials to mimic early stage calendaring, S.R. Daemi, X. Lu, D. Sykes, J. Behnsen, C. Tan, A Palacios-Padros, J. Cookson, E. Petrucco, P.J. Withers, D. J. L. Brett, and Paul Shearing, Mater. Horiz, 2019 Advance Article https://doi.org/10.1039/C8MH01533C

Evolution of Structure and Lithium Dynamics in LiNi0.8Mn0.1Co0.1O2(NMC811) Cathodes during Electrochemical Cycling, K. Märker, P. Reeves, C. Xu, K. Griffith and C. Grey, Chemistry of Materials, 11 March 2019. DOI: 10.1021/acs.chemmater.9b00140

Spatially Resolving Lithiation in Silicon–Graphite Composite Electrodes via in Situ High-Energy X-ray Diffraction Computed Tomography, Donal P. Finegan, Antonis Vamvakeros, Lei Cao, Chun Tan, Thomas M. M. Heenan, Sohrab R. Daemi, Simon D. M. Jacques, Andrew M. Beale, Marco Di Michiel, Kandler Smith, Dan J. L. Brett Paul R. Shearing, and Chunmei Ban, Nano Letters 2019 19 (6), 3811-3820. DOI: 10.1021/acs.nanolett.

Porous Metal–Organic Frameworks for Enhanced Performance Silicon Anodes in Lithium-Ion Batteries, Romeo Malik, Melanie. J. Loveridge, Luke J. Williams, Qianye Huang, Geoff West, Paul R. Shearing, Rohit Bhagat, Richard I. Walton. Chem. Mater 2019, 31, 11, 4156-4165; May 15, 2019. https://doi.org/10.1021/acs.chemmater.9b00933                    

Temperature Considerations for Charging Li-Ion Batteries: Inductive versus Mains Charging Modes for Portable Electronic Devices. Loveridge, Melanie & Tan, Chaou & M. Maddar, Faduma & Remy, Guillaume & Abbott, Mike & Dixon, Shaun & McMahon, Richard & Curnick, Ollie & Ellis, Mark & Lain, Mike & Barai, Anup & Amor-Segan, Mark & Bhagat, Rohit & Greenwood, Dave, ACS Energy Letters, 2019, 4. 1086-1091. 10.1021/acsenergylett.9b00663    

Concentrated Electrolytes for Enhanced Stability of Al-Alloy Negative Electrodes in Li-Ion Batteries, Chan, A. K., J. Electrochem. Soc., Jun 2019, DOI:10.1149/2.0581910jes

Electron Paramagnetic Resonance as a Structural Tool to Study Graphene Oxide: Potential Dependence of the EPR Response, Wang, B., J. of Physical Chemistry C, Aug 2019, DOI:10.1021/acs.jpcc.9b04292

Kerr Gated Raman Spectroscopy of LiPF6 Salt and LiPF6-based Organic Carbonate Electrolyte for Li-ion Batteries, Cabo-Fernandez, L., Physical Chemistry Chemical Physics, Sep 2019, DOI:10.1039/C9CP02430A

Virtual Unrolling of Spirally-Wound Lithium-Ion Cells for Correlative Degradation Studies and Predictive Fault Detection, Kok, M. D. R., Sustainable Energy and Fuels, Aug 2019, DOI:10.1039/C9SE00500E    

Representative Resolution Analysis for X-ray CT: A Solid Oxide Fuel Cell Case Study, Heenan, T. M. M., Chemical Engineering Science: Oct 2019, DOI:10.1016/j.cesx.2019.100043    

Intercalation Behaviour of Li and Na into 3-layer and Multilayer MoS2 Flakes, Zou, J., Electrochimica Acta, Nov 2019, DOI:10.1016/j.electacta.2019.135284    

In situ Electron Paramagnetic Resonance Spectroelectrochemical Study of Graphene-Based Supercapacitors: Comparison Between Chemically Reduced Graphene Oxide and Nitrogen-Doped Reduced Graphene Oxide, Wang, B., Carbon, Dec 2019, DOI:10.1016/j.carbon.2019.12.045    

ReLiB

Prospective LCA of the production and EoL recycling of a novel type of Li-ion battery for electric vehicles, Raugei M., Winfield P, Journal of Cleaner Production; Volume 213 (2019) 926-932, DOI:10.1016/j.jclepro.2018.12.237

Production of Biogenic Nanoparticles for the Reduction of 4-Nitrophenol and Oxidative Laccase-Like Reactions. Capeness MJ, Echavarri-Bravo V, Horsfall LE, Front Microbiol. 2019;10:997. Published 2019 May 7. doi:10.3389/fmicb.2019.00997

Can Electric Vehicles Significantly Reduce our Dependence on Non-renewable Energy? Scenarios of Compact Vehicles in the UK as a Case in Point, Raugei, M., Journal of Cleaner Production, Nov 2018, DOI:10.1016/j.jclepro.2018.08.107     

The role of electric vehicles in near-term mitigation pathways. Hill, G; Heidrich, O.; Creutzig, F; and P. Blythe. Applied Energy, 8.43, 2019.                                 

Emissions from urban bus fleets running on biodiesel blends under real-world operating conditions: Implications for designing future case studies. Rajaeifar, Tabatabaie, Nizami, Aghbashlu, Heidrich. Renewable and Sustainable Energy Reviews 10.56, 276-292.       

Our Waste, Our Resources; A Strategy for England' - Switching to a Circular Economy Through the Use of Extended Producer Responsibility, Dawson, L., Environmental Law Review , Sep 2019, DOI:10.1177/1461452919851943

Net Energy Analysis Must Not Compare Apples and Oranges, Raugei, M., Nature Energy, Jan 2019, DOI:10.1038/s41560-019-0327-0

Recycling Lithium-ion Batteries from Electric Vehicles, Harper, G., Sommerville, R., Kendrick, E. et al. Nature 575, 75–86 (2019) doi:10.1038/s41586-019-1682-5

Effect of Water on the Electrodeposition of Copper on Nickel in Deep Eutectic Solvents, Al-Murshedi, A. Y. M., The International Journal of Surface Engineering and Coatings, Nov 2019, DOI:10.1080/00202967.2019.1671062