title: First principles calculation on the adsorption of water on lithium-montmorillonite (Li-MMT).
abstract: The interaction of water molecules and lithium-montmorillonite (Li-MMT) is theoretically investigated using density functional theory (DFT) based first principles calculation. The mechanism of water adsorption at two different water concentrations on Li-MMT as well as their structural and electronic properties are investigated. It is found that the adsorption stability in Li-MMT is higher in higher water concentration. It is also found that an adsorbed water molecule on Li-MMT causes the Li to protrude from the MMT surface, so it is expected that Li may be mobile on H(2)O/Li-MMT.
authors.affiliation: Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan.
authors.forename: Triati Dewi Kencana
authors.initials: TD
authors.lastname: Wungu
authors.forename: Mohammad Kemal
authors.initials: MK
authors.lastname: Agusta
authors.forename: Adhitya Gandaryus
authors.initials: AG
authors.lastname: Saputro
authors.forename: Hermawan Kresno
authors.initials: HK
authors.lastname: Dipojono
authors.forename: Hideaki
authors.initials: H
authors.lastname: Kasai