Abstract
Prussian Blue (PB) or ferric hexacyanoferrate (II) is one of the most attractive materials in green battery industry. It has defective structure (d-PB), , that one of [Fe(CN)6]4− group is missing, and hydrated with water molecules at the 24e empty nitrogen site. In this study, we investigated the distributions of water and Li+ in d-PB by using three-dimensional reference interaction site-model (3D-RISM) theory, which is a statistical mechanics theory of molecular liquids. The theory can examine the selective ion adsorption in solvated molecular materials. The results from 3D-RISM show that there are 14 water molecules located in different positions inside the d-PB lattice, which are in good agreement with experiment. Moreover, we also found the Li+ distributed at inside d-PB lattice positioned closely to the 32f spherical cavity of d-PB.
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