Prussian Blue(PB)or ferric hexacyanoferrate(II)is one of the most attractive materials in green battery industry.It has defective structure(d-PB),Fe_4~(III)[Fe~(II)(CN)6]3· xH2O(x ≈ 14-16),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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