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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Morris, Andrew
University of Cambridge
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (7/7 displayed)
- 2023Fatigue crack initiation and growth behavior within varying notch geometries in the low-cycle fatigue regime for FV566 turbine blade materialcitations
- 2023Fatigue crack initiation and growth behavior within varying notch geometries in the low-cycle fatigue regime for FV566 turbine blade materialcitations
- 2022Forced Disorder in the Solid Solution Li3P-Li2S: A New Class of Fully Reduced Solid Electrolytes for Lithium Metal Anodes.
- 2021Fatigue crack initiation and growth behavior in a notch with periodic overloads in the low-cycle fatigue regime of FV566 ex-service steam turbine blade materialcitations
- 2021Fatigue crack initiation and growth behavior in a notch with periodic overloads in the low-cycle fatigue regime of FV566 ex-service steam turbine blade materialcitations
- 2017Investigating Sodium Storage Mechanisms in Tin Anodescitations
- 2017Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory and Solid-State NMR Approach
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article
Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory and Solid-State NMR Approach
Abstract
The alloying mechanism of high-capacity tin anodes for sodium-ion batteries is investigated using a combined theoretical and experimental approach. Ab initio random structure searching (AIRSS) and high-throughput screening using a species-swap method provide insights into a range of possible sodium-tin structures. These structures are linked to experiments using both average and local structure probes in the form of operando pair distribution function analysis, X-ray diffraction, and 23Na solid-state nuclear magnetic resonance (ssNMR), and ex situ 119Sn ssNMR. Through this approach, we propose structures for the previously unidentified crystalline and amorphous intermediates. The first electrochemical process of sodium insertion into tin results in the conversion of crystalline tin into a layered structure consisting of mixed Na/Sn occupancy sites intercalated between planar hexagonal layers of Sn atoms (approximate stoichiometry NaSn3). Following this, NaSn2, which is predicted to be thermodynamically stable by AIRSS, forms; this contains hexagonal layers closely related to NaSn3, but has no tin atoms between the layers. NaSn2 is broken down into an amorphous phase of approximate composition Na1.2Sn. Reverse Monte Carlo refinements of an ab initio molecular dynamics model of this phase show that the predominant tin connectivity is chains. Further reaction with sodium results in the formation of structures containing Sn-Sn dumbbells, which interconvert through a solid-solution mechanism. These structures are based upon Na5-xSn2, with increasing occupancy of one of its sodium sites commensurate with the amount of sodium added. ssNMR results indicate that the final product, Na15Sn4, can store additional sodium atoms as an off-stoichiometry compound (Na15+xSn4) in a manner similar to Li15Si4. ; This work was supported by STFCBatteries.org through the STFC Futures Early Career Award (J.M.S.). J.M.S. acknowledges funding from the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle ...