TY - JOUR
T1 - Solvated lithium ions in defective Prussian blue
AU - Ruankaew, N.
AU - Yoshida, N.
AU - Phongphanphanee, S.
N1 - Funding Information:
This work was supported by the Kasetsart University Research and Development Institute (KURDI).
Publisher Copyright:
© Published under licence by IOP Publishing Ltd.
PY - 2019/8/8
Y1 - 2019/8/8
N2 - Prussian Blue (PB) or ferric hexacyanoferrate (II) is one of the most attractive materials in green battery industry. It has defective structure (d-PB), Fe4III [FeII(CN)6)3. xH2 O (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.
AB - Prussian Blue (PB) or ferric hexacyanoferrate (II) is one of the most attractive materials in green battery industry. It has defective structure (d-PB), Fe4III [FeII(CN)6)3. xH2 O (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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U2 - 10.1088/1757-899X/526/1/012032
DO - 10.1088/1757-899X/526/1/012032
M3 - Conference article
AN - SCOPUS:85072112238
SN - 1757-8981
VL - 526
JO - IOP Conference Series: Materials Science and Engineering
JF - IOP Conference Series: Materials Science and Engineering
IS - 1
M1 - 012032
T2 - International Conference on Materials Research and Innovation, ICMARI 2018
Y2 - 17 December 2018 through 21 December 2018
ER -