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Published on: August 25, 2016
First principles calculation on the adsorption of water on lithium-montmorillonite (Li-MMT)
Triati Dewi Kencana Wungu1, Mohammad Kemal Agusta, Adhitya Gandaryus Saputro
1Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan.
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.
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