Journal
ADVANCED FUNCTIONAL MATERIALS
Volume 30, Issue 17, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adfm.201908209
Keywords
batteries; density functional theory; metal diffusion; metal storage
Categories
Funding
- Engineering and Physical Sciences Research Council [EP/R021554/1]
- EPSRC [EP/P020232/1, EP/P020194/1]
- China Scholarship Council (CSC)
- Eureka HPC cluster at the University of Surrey
- EPSRC [EP/R021554/2, EP/R021554/1, EP/P020194/1, EP/P020232/1] Funding Source: UKRI
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Hard carbons are among the most promising materials for alkali-ion metal anodes. These materials have a highly complex structure and understanding the metal storage and migration within these structures is of utmost importance for the development of next-generation battery technologies. The effect of different carbon structural motifs on Li, Na, and K storage and diffusion are probed using density functional theory based on experimental characterizations of hard carbon samples. Two carbon structural models-the planar graphitic layer model and the cylindrical pore model-are constructed guided by small-angle X-ray scattering and transmission electron microscopy characterization. The planar graphitic layers with interlayer distance <6.5 angstrom are beneficial for metal storage, but do not have significant contribution to rapid metal diffusion. Fast diffusion is shown to take place in planar graphitic layers with interlayer distance >6.5 angstrom, when the graphitic layer separation becomes so wide that there is negligible interaction between the two graphitic layers. The cylindrical pore model, reflecting the curved morphology, does not increase metal storage, but significantly lowers the metal migration barriers. Hence, the curved carbon morphologies are shown to have great importance for battery cycling. These findings provide an atomic-scale picture of the metal storage and diffusion in these materials.
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