Ice surfaces offer a unique chemical environment in which reactions occur quite differently from those in liquid water or gas phases. In this article, we examine the basic properties of ice surfaces below the surface premelting temperature and discuss some of the recent investigations carried out on reactions at the ice surfaces. The static and dynamic properties of an ice surface as a reaction medium, such as its structure, molecule diffusion and proton transfer dynamics, and the surface preference of hydronium and hydroxide ions, are discussed in relation to the reactivity of the surface.

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Tetragonal BaTiO3 with a high dielectric property is used as the principal material for multilayer ceramic capacitors (MLCCs), a core component of state-of-the-art electronic devices. However, Ba2+ at BaTiO3 surfaces can be dissolved in aqueous-based media, and such chemical instability has been a major obstacle to environmentally friendly aqueous-based MLCC processes. To understand the behavior of Ba2+ dissolution, we investigated H2O(l) and (H+ + Cl–)(aq.) adsorption on the single crystal surfaces of BaTiO3(100), (111), and (110) using density functional theory calculations. We found that the onset pH for Ba2+ dissolution is 1.65, 2.46, and 3.18 for BaTiO3(100), (111), and (110), respectively, indicating that the thermodynamics of Ba2+ dissolution are facet dependent. The onset pH and the coordination number (CN) of Ba on each surface shows a linear correlation, suggesting that the CN of Ba is a critical factor that can predict the Ba2+ dissolution thermodynamics.