Journal
ACS ENERGY LETTERS
Volume 4, Issue 4, Pages 811-818Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsenergylett.9b00122
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Funding
- NorthEast Center for Chemical Energy Storage (NECCES), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012583]
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
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Understanding structural transformation at the surface of Ni-rich layered compounds is of particular importance for improving the performance of these cathode materials. In this Letter, we identify the surface phases using firstprinciples-based kinetic Monte Carlo simulations. We show that slow kinetics precludes the conventional Li0.5NiO2 spinel to form from its layered parent phase at room temperature. Instead, we suggest that densified phases of the types Ni0.25NiO2 and Ni0.5NiO2 can form by Ni back diffusion from the surface owing to oxygen loss at highly charged states. Our conclusion is supported by the good agreement between the simulated STEM images and diffraction patterns and previously reported experimental data. While these phases can be mistaken for spinel and rock salt structures in STEM, they are noticeably different from these common structure types. We believe that these results clarify a long-standing puzzle about the nature of surface phases on this important class of battery materials.
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