First-charge instabilities of layered-layered lithium-ion-battery materials

Physical Chemistry Chemical Physics : PCCP
Jason R CroyMahalingam Balasubramanian

Abstract

Li- and Mn-rich layered oxides with composition xLi2MnO3·(1 -x)LiMO2 enable high capacity and energy density Li-ion batteries, but suffer from degradation with cycling. Evidence of atomic instabilities during the first charge are addressed in this work with X-ray absorption spectroscopy, first principles simulation at the GGA+U level, and existing literature. The pristine material of composition xLi2MnO3·(1 -x)LiMn0.5Ni0.5O2 is assumed in the simulations to have the form of LiMn2 stripes, alternating with NiMn stripes, in the metal layers. The charged state is simulated by removing Li from the Li layer, relaxing the resultant system by steepest descents, then allowing the structure to evolve by molecular dynamics at 1000 K, and finally relaxing the evolved system by steepest descents. The simulations show that about ¼ of the oxygen ions in the Li2MnO3 domains are displaced from their original lattice sites, and form oxygen-oxygen bonds, which significantly lowers the energy, relative to that of the starting structure in which the oxygen sublattice is intact. An important consequence of the displacement of the oxygen is that it enables about ⅓ of the (Li2MnO3 domain) Mn ions to migrate to the delithiated Li layers. The decrease ...Continue Reading

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Citations

Nov 1, 2016·The Journal of Physical Chemistry. a·Yuhan Lin, Alexey V Akimov
Mar 1, 2017·Physical Chemistry Chemical Physics : PCCP·Yurui GaoLiquan Chen
Mar 20, 2019·Nature Materials·Mouna Ben YahiaMarie-Liesse Doublet
Jul 10, 2020·Nature Communications·Qing ChenGraeme Henkelman
Apr 5, 2018·ACS Applied Materials & Interfaces·Soo KimChris Wolverton
Dec 24, 2019·Nano Letters·Soroosh Sharifi-AslReza Shahbazian-Yassar
Jan 1, 2019·Chemistry of Materials : a Publication of the American Chemical Society·Yang YuYang Shao-Horn

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