Effect of Lithium Absorption at Tetrahedral Site and Isomorphic Substitution on Montmorillonite Properties: A Density Functional Theory Study

被引：7

作者：

Wungu, Triati Dewi Kencana ^{[1
]}

Dino, Wilson Agerico ^{[1
]}

Dipojono, Hermawan Kresno ^{[2
]}

Kasai, Hideaki ^{[1
]}

机构：

[1] Osaka Univ, Dept Precis Sci & Technol & Appl Phys, Grad Sch Engn, Suita, Osaka 5650871, Japan

[2] Inst Technol Bandung, Dept Engn Phys, Bandung 40132, Indonesia

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2011年 / 50卷 / 05期

关键词：

INITIO MOLECULAR-DYNAMICS; POLY(ETHYLENE OXIDE); NANOCOMPOSITE ELECTROLYTES; SILICATE NANOCOMPOSITES; NEUTRON-DIFFRACTION; CATION MIGRATION; INTERLAYER; BEHAVIOR; SIMULATION; REACTIVITY;

D O I：

10.1143/JJAP.50.055701

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

This study deals with the effect of the isomorphic substitution on the sorption of two Li atoms on montmorillonite using density functional theory (DFT). The isomorphic substitution is carried out by modifying the atomic composition of the upper tetrahedral layer of the montmorillonite by replacing one Si atom with one Al atom on the said position. Note that in the conventional structure, Si atom is located at the upper tetrahedral layer of montmorillonite. Results show that one Li atom is likely to be situated in the vacant tetrahedral site and the other one is in the vacant octahedral site, for both of the two montmorillonite systems (isomorphic substitution and conventional structure). The sorption energy was found to be -6:31 eV at the most stable configuration, that is for the isomorphic substitution. (C) 2011 The Japan Society of Applied Physics

引用

页数：5

共 33 条

[1] [Anonymous], [No title captured]
[2] Poly(ethylene oxide)/NH4+-smectite nanocomposites
Aranda, P
Ruiz-Hitzky, E
[J]. APPLIED CLAY SCIENCE, 1999, 15 (1-2) : 119 - 135
[3] Electrical characterization of poly(ethylene oxide) -: Clay nanocomposites prepared by microwave irradiation
Aranda, P
Mosqueda, Y
Pérez-Cappe, E
Ruiz-Hitzky, E
[J]. JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 2003, 41 (24) : 3249 - 3263
[4] Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-smectites: Understanding the role of potassium as a clay swelling inhibitor
Boek, ES
Coveney, PV
Skipper, NT
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (50) : 12608 - 12617
[5] Recent advances in understanding the structure and reactivity of clays using electronic structure calculations
Boulet, P.
Greenwell, H. C.
Stackhouse, S.
Coveney, P. V.
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 762 (1-3): : 33 - 48
[6] Application of localized reactivity index in combination with periodic DFT calculation to rationalize the swelling mechanism of clay type inorganic material
Chatterjee, A
[J]. JOURNAL OF CHEMICAL SCIENCES, 2005, 117 (05) : 533 - 539
[7] Modification of poly(ethylene oxide) with polymethylmethacrylate in polymer-layered silicate nanocomposites
Chen, W
Xu, Q
Yuan, RZ
[J]. JOURNAL OF MATERIALS SCIENCE LETTERS, 1999, 18 (09) : 711 - 713
[8] Thermal, electrical and mechanical properties of (PEO)16LiClO4 electrolytes with modified montmorillonites
Fan, LZ
Nan, CW
Li, M
[J]. CHEMICAL PHYSICS LETTERS, 2003, 369 (5-6) : 698 - 702
[9] A neutron diffraction study of alkali cation migration in montmorillonites
Gournis, D.
Lappas, A.
Karakassides, M. A.
Toebbens, D.
Moukarika, A.
[J]. PHYSICS AND CHEMISTRY OF MINERALS, 2008, 35 (01) : 49 - 58
[10] Computer simulation studies of PEO/layer silicate nanocomposites
Hackett, E
Manias, E
Giannelis, EP
[J]. CHEMISTRY OF MATERIALS, 2000, 12 (08) : 2161 - 2167

← 1 2 3 4 →