Title: Voltage hysteresis during lithiation/delithiation of graphite associated with meta-stable carbon stackings
Authors: Mercer, Michael
Peng, Chao
Soares, Cindy
Hoster, Harry
Kramer, Denis 
Language: en
Subject (DDC): DDC::500 Naturwissenschaften und Mathematik::540 Chemie::541 Physikalische Chemie
Issue Date: 27-Nov-2020
Publisher: Royal Society of Chemistry
Document Type: Article
Journal / Series / Working Paper (HSU): Journal of materials chemistry A 
Volume: 9
Issue: 1
Page Start: 492
Page End: 504
Publisher Place: London [u.a.]
Cell voltage is a fundamental quantity used to monitor and control Li-ion batteries. The open cir- cuit voltage (OCV) is of particular interest as it is believed to be a thermodynamic quantity, free of kinetic effects and history and, therefore, “simple” to interpret. Here we show that the OCV characteristics of graphite show hysteresis between charge and discharge that do not solely orig- inate from Li dynamics and that the OCV is in fact history dependent. Combining First-Principles calculations with temperature-controlled electrochemical measurements, we identify a residual hysteresis that persists even at elevated temperatures of greater than 50 degC due to differences in the phase succession between charge and discharge. Experimental entropy profiling, as well as energies and volume changes determined from First-Principles calculations, suggest that the residual hysteresis is associated with different host lattice stackings of carbon and is related to Li disorder across planes in stage II configurations.
Organization Units (connected with the publication): Computational Material Design 
ISSN: 2050-7488
DOI: 10.1039/D0TA10403E
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