Growth mechanism of hollow TiO2(B) nanocrystals as powerful application in lithium-ion batteries

•This article deduces the formation mechanism of hollow TiO2(B) nanocrystals by Oriented Attachment and Kirkendall effect.•Charge density distribution and total energy can be calculated using SCC-DV-Xα-ECM.•The diameter of the hollow nanocrystals is about 10–18 nm and the wall thickness of hollow nanocrystals is about 3–5 nm.•Comparing with other structures of TiO2(B), the hollow nanocrystals result in a high rate capability and stable cycling.

This article deduces the formation mechanism of hollow TiO2(B) nanocrystals by Oriented Attachment and Kirkendall effect. Charge density distribution and total energy can be calculated using SCC-DV-Xα-ECM. The diameter of the hollow nanocrystals is about 10–18 nm and the wall thickness of hollow nanocrystals is about 3–5 nm. The dimensions are smaller than other previous reports. In addition, their best discharge specific capacity has already reached nearly 360 mAhg−1 at 0.2 C. Comparing with other structures of TiO2(B), the hollow nanocrystals have a high rate capability and stable cycling.