Despite the breadth of research into electrochemical energy conversion and storage in recent  decades, these systems continue to face obstacles in the way of economic viability, safety and stability. The safety and stability issues are in part caused by the use of electrolytes. Challenges arise from freezing temperatures, volatility and toxicity of the traditionally used organic compounds. Ionic liquids (ILs), liquids made exclusively of ions, have desirable properties such as negligible volatility and wide electrochemical windows. ILs have been studied and used as electrolytes in electrochemical applications including batteries and dye-sensitized solar cells, where interfaces of the ILs with solid surfaces play an important role. However, very little is understood about the chemistry of such interfaces. We present here a combined experimental and computational study of the rutile (110) interface with two ILs. Normal incidence X-ray standing wave (NIXSW) and X-ray photoelectron spectroscopy (XPS) were used to identify and characterise the monolayer structure of 1-butyl-3-methylimidazolium thiocyanate [C4C1Im][SCN] on the rutile surface. Ab-initio molecular dynamics (AIMD) was used to model the interface with both [C4C1Im][SCN] and with 1-ethyl-3-methylimidazolium thiocyanate [C2C1Im][SCN]. We show how the combination of experimental and theoretical techniques offer useful insights about the geometry and chemical interactions at these interfaces.

Multi-scale study of TiO<sub>2</sub> and ionic liquid interfaces: theory and experiment

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ACS Fall 2022

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Multi-scale study of TiO2 and ionic liquid interfaces: theory and experiment

Multi-scale study of TiO₂ and ionic liquid interfaces: theory and experiment