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SYES: Symposium Frontiers of Electronic Structure Theory: Focus on Topology and Transport

SYES 2: Frontiers of Electronic Structure Theory: Focus on Topology and Transport

SYES 2.1: Vortrag

Montag, 7. März 2016, 15:45–16:00, H51

Mechanism of Li intercalation/deintercalation into/from the surface of LiCoO₂ — •Ashkan Moradabadi and Payam Kaghazchi — Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany

LiCoO₂ is the most commonly used cathode material in Li-ion batteries. In this work, we have investigated atomic and electronic structures, magnetic properties, formation energies, and energy barriers for the diffusion of Li in single vacancies, divacancies, and missing rows in bulk and surface of LiCoO₂. Our GGA-PBE results indicate that there is almost no energy barrier for the Li-ion deintercalation from the surface layer. Energy barrier for the Li-ion intercalation is also very small. However, we find that Li hopping in PBE+U is accompanied by electron hopping between nearby transition metal ions. Therefore a PBE+U barrier, which is for both Li hopping and charge hopping, is higher than the corresponding PBE barrier [1]. This study has implications in understanding the role of the surface in the rate capability of nanostructured LiCoO₂ cathodes of Li-ion batteries.

[1] Ashkan Moradabadi and Payam Kaghazchi, Mechanism of Li intercalation/deintercalation into/from the surface of LiCoO₂, Phys. Chem. Chem. Phys., 2015, 17, 22917-22922.