Abstract
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.
Published Version
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