Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 59, Issue 38, Pages 16385-16392Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202005513
Keywords
diffusion pathways; intercalations; Li-ion batteries; topochemical transformations
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Funding
- National Science Foundation [DMR 1809866]
- Welch Foundation [A-1978-20190330]
- NASA Space Technology Research Fellowship Grant [80NSSC17K0182]
- DOE Office of Science [DE-AC02-06CH11357]
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The diffusion pathways of Li-ions as they traverse cathode structures in the course of insertion reactions underpin many questions fundamental to the functionality of Li-ion batteries. Much current knowledge derives from computational models or the imaging of lithiation behavior at larger length scales; however, it remains difficult to experimentally image Li-ion diffusion at the atomistic level. Here, by using topochemical Li-ion insertion and extraction to induce single-crystal-to-single-crystal transformations in a tunnel-structured V(2)O(5)polymorph, coupled with operando powder X-ray diffraction, we leverage single-crystal X-ray diffraction to identify the sequence of lattice interstitial sites preferred by Li-ions to high depths of discharge, and use electron density maps to create a snapshot of ion diffusion in a metastable phase. Our methods enable the atomistic imaging of Li-ions in this cathode material in kinetic states and provide an experimentally validated angstrom-level 3D picture of atomic pathways thus far only conjectured through DFT calculations.
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