title: Absorption of lithium in montmorillonite: a density functional theory (DFT) study.
abstract: The absorption of lithium in montmorillonite [LiSi8(Al3Mg)O20(OH)4] was investigated using Density Functional Theory (DFT). The final position of lithium after absorption was found to be in good agreement with an experimental observation where lithium atom migrated from the interlayer into the vacant octahedral site of montmorillonite. The lithium absorbed on montmorillonite was held together by a very strong attraction between ions and exhibited an insulating behavior as depicted from the density of states curve. Due to the presence of lithium in the octahedral site of montmorillonite, the OH group reoriented itself perpendicular to the ab plane and an electron of lithium was transferred in order to compensate the existing net charge of montmorillonite caused by isomorphous substitutions. Relative small charge transfer was observed between lithium and montmorillonite.
authors.affiliation: Division of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 5650871, Japan.
authors.forename: Triati Dewi Kencana
authors.initials: TD
authors.lastname: Wungu
authors.forename: Susan Menez
authors.initials: SM
authors.lastname: Aspera
authors.forename: Melanie Yadao
authors.initials: MY
authors.lastname: David
authors.forename: Hermawan Kresno
authors.initials: HK
authors.lastname: Dipojono
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Nakanishi
authors.forename: Hideaki
authors.initials: H
authors.lastname: Kasai
mesh_terms: D000042:Absorption; D001546:Bentonite / Q000737:chemistry*; D003198:Computer Simulation; D008094:Lithium / Q000737:chemistry* / Q000302:isolation & purification*; D008956:Models, Chemical; D055672:Static Electricity
chemical_list: D001546:Bentonite; D008094:Lithium