Mechanism of strong affinity of clay minerals to radioactive cesium: First-principles calculation study for adsorption of cesium at frayed edge sites in muscovite

摘要

The present first-principles study based on density-functional theory confirms that frayed edge sites (FESs) formed in micaceous clays have a crucial role in the long-term stability of radioisotopes of Cs on the topsoil surface. An FES is modeled according to the weathering scenario of muscovite, and the substitution of originally occupied K with Cs is virtually simulated. The calculation results clearly demonstrate that such a replacement is strongly promoted only when the stack structure is loosely expanded at the clay edges. This is the first atomic-scale confirmation of the strong affinity of FESs to Cs, which may shed new light on the decontamination engineering of soil materials.