Chemistry at interfaces typically differs from that in the corresponding bulk phases. For example, catalysis often leverages the unique properties of interfaces to enhance chemical reactions. To understand chemistry at interfaces, we often consider idealized systems of a perfect crystalline solid in contact with a liquid solution. However, real systems are rarely perfect, and solids often contain defects like vacancies and trap states (electron/hole bound to a vacancy). These defects can serve as active sites where chemical reactions occur and can locally alter interfacial structure. Therefore, to understand and ultimately control chemistry at real solid-liquid interfaces, we need to build an understanding of how solid-state defects affect liquids and how liquids affect solid-state defects. I will discuss our efforts using theory and computer simulations to quantify how defects impact solvent effects that drive interfacial chemistry, and how defect patterning can be used to enhance reactivity. I will also discuss how liquids interact with and can alter the structure of electronic defects and implications for interfacial chemistry.
