Effect of Lithium Absorption at Tetrahedral Site and Isomorphic Substitution on Montmorillonite Properties: A Density Functional Theory Study
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概要
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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.
- 2011-05-25
著者
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Dipojono Hermawan
Department Of Engineering Physics Institut Teknologi Bandung
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Dino Wilson
Department Of Applied Physics Osaka University
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Kasai Hideaki
Department Of Applied Physics Faculty Of Engineering Osaka University
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Diño Wilson
Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
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Kasai Hideaki
Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
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Dipojono Hermawan
Department of Engineering Physics, Institute of Technology Bandung, Jl. Ganesha 10 Bandung 40132, Indonesia
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Wungu Triati
Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
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Wungu Triati
Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan
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