کنفرانس بین المللی فناوری و مدیریت انرژی

صفحه اصلی / نهمین کنفرانس بین المللی فناوری و مدیریت انرژی

The height of the potential barrier of Li-ion displacement in TiO2 nanolayer

نویسندگان :

Hossein Asnaashari Eivari¹ S. Alireza Ghasemi²

1- دانشگاه زابل 2- IASBS

کلمات کلیدی :

Nudged Elastic Band،Li mobility،potential barrier،density functional theory،images

چکیده :

—The mobility of lithium in the anode and cathode of the lithium-ion battery depends on the height of the potential barrier in moving the Li-ion between different sites in the crystalline lattice of the constituent material. In this work we employed the Nudged Elastic Band (NEB) method to calculate the height of the potential barrier for different displacements of lithium in the crystal lattice of two dimensional hexagonal nano sheet (HNS) of TiO2. The results showed that the lithium ion tends to move in the paths that are closer to the oxygen atom. It also avoids the titanium atom during the movement. The low density HNS has a lot of empty space inside it. Paths that pass through these empty spaces face a high potential barrier. Therefore, the lithium ion does not tend to pass through the empty spaces when moving inside the HNS network. Also, the calculations showed that it is easier to move the lithium ion from the surface of the HNS into the void of hexagon than vice versa.

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