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Preventing Structural Rearrangements on Battery Cycling: A First-Principles Investigation of the Effect of Dopants on the Migration Barriers in Layered Li0.5MnO2
6 September 2016
British scientists used density functional theory to study how trivalent dopants (Al3+, Cr3+, Fe3+, Ga3+, Sc3+, and In3+) affect Mn migration during the initial stage of the layered to spinel transformation in Li0.5MnO2. They studied structural transformations in Mn intercalation and deintercalation processes and demonstrated that dopants with small ionic radii, such as Al3+ and Cr3+, can increase the barrier for migration.