Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model
Hong‐Kang Tian, Randy Jalem, Bo Gao, Yuta Yamamoto, Shunsuke Muto, Miyuki Sakakura, Yasutoshi Iriyama, Yoshitaka Tateyama
Abstract
to LATP. We also explored the possible interfacial processes during annealing by simulating the oxygen removal effect and found that oxygen vacancy can be more easily formed in the LCO at the interface. It implies that partial Li ions move back to LCO for the local charge neutrality. We also demonstrated higher Li chemical potential around the LATP/LCO interfaces, leading to the dynamical Li-ion depletion upon charging. The calculation results and the deduced mechanisms well explain the experimental results so far and provide insights into the interfacial electron and ion transfer upon contact, during annealing, and charging.