First principles calculation on the adsorption of water on lithium-montmorillonite (Li-MMT)

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...

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Veröffentlicht in:Journal of physics. Condensed matter 2012-11, Vol.24 (47), p.475506-475506
Hauptverfasser: Wungu, Triati Dewi Kencana, Agusta, Mohammad Kemal, Saputro, Adhitya Gandaryus, Dipojono, Hermawan Kresno, Kasai, Hideaki
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Sprache:eng
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Zusammenfassung: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 H2O/Li-MMT.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/24/47/475506