FIRST PRINCIPLES CALCULATION STUDY ON THE LITHIUM MONTMORILLONITE: EFFECT OF ISOMORPHIC SUBSTITUTION

抄録

This study deals with the effect of the isomorphic substitute on the sorption of 2 Li atoms on montmorillonite (MMT) using DFT.Results show that the 2 Li atoms are located at the vacant tetrahedral and the vacant octahedral site for both of the 2 MMT systems, the isomorphic and the non-isomorphic system.The band structure of the bulk-Li-MMT along high symmetry lines shows metallic behavior for the non-isomorphic system and insulator for the isomorphic substitution.