3 years ago

Structure Solution of Metal-Oxide Li Battery Cathodes from Simulated Annealing and Lithium NMR Spectroscopy

Structure Solution of Metal-Oxide Li Battery Cathodes from Simulated Annealing and Lithium NMR Spectroscopy
Matteo Z. Tessaro, Kristopher J. Harris, Gillian R. Goward, Yan Wu, Jamie M. Foster, Bartosz Protas, Xingyi Yang, Meng Jiang
Discerning the arrangement of transition metal atoms in Li[NixMnyCoz]O2 cathode materials has remained an open problem for many years despite the commercial importance of some stoichiometries and the even more promising characteristics of others. We present a method for structural determination in this class of cathode materials. A simple definition of the total energy, based on the chemical principle of electroneutrality, is used in combination with a simulated annealing algorithm to generate model structures. The method reproduces the well-known structure of Li[Li1/3Mn2/3]O2 and produces structures of the disordered Li[NixMnxCo1–2x]O2 phases (where x = 0.02, 0.1, 0.33) that are verified by detailed 7Li NMR spectra. For each Li[NixMnxCo1–2x]O2 phase, the solution is found to be heavily disordered, yet retaining significant ion pairing. Since the underlying notion of favoring charge-neutral regions is generic, we anticipate its utility in a much broader family of materials.

Publisher URL: http://dx.doi.org/10.1021/acs.chemmater.7b00836

DOI: 10.1021/acs.chemmater.7b00836

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