Revealing the wetting mechanism of Li plus -doped ionic liquids on the TiO₂ surface

CL Wang and GY Liu and RQ Cao and Y Xia and YL Wang and Y Nie and C Yang and HY He, CHEMICAL ENGINEERING SCIENCE, 265, 118211 (2023).

DOI: 10.1016/j.ces.2022.118211

The sensible design of ionic liquid (IL)-based application relies on a thorough knowledge of the structure and characteristics of electrolyte- electrode interfaces. Here, the wetting processes of the Li+-doped ILs droplets on the TiO2-B(10 0) surface are investigated by molecular dynamics simulation. According to the spatial distributions of components, doped Li+ prefers to substitute the ILs and adsorb to the sub-strate, causing the orientation changes of the ILs, weakening the ILs-substrate interaction, and slowing down the wetting process significantly. As Li+ concentration rises from 0 to 80 %, the contact angle increases from 86.97 to 131.18 degrees, inducing the hydrophilic- to-hydrophobic transition. On the contrary, heating up would reduce the contact angle by extending the contact length and enhancing the maximum density of Li+-doped ILs at the interface. These quantitative results prove that the dense adjacent layer in the interface induced by the strong adsorption of Li+ dominates the wetting process of Li+-doped ILs. (c) 2022 Elsevier Ltd. All rights reserved.

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