Edge structures and the behavior of adsorbed water molecules: A first-principles study

Abstract

The investigation of the transfer and diffusion of radioactive ions in bentonite is important for the geological disposal of high-level radioactive waste. Our research goal is to understand the sorption behavior of radioactive ions on the edges of montmorillonite that is a main component in the bentonite. Here, we investigated the stable structure of the edges and the behavior of adsorbed water molecules on the edges by a first-principles electronic state calculations. This study is a step toward our research goal.