Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan.
J Phys Condens Matter. 2012 Nov 28;24(47):475506. doi: 10.1088/0953-8984/24/47/475506. Epub 2012 Oct 31.
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.
采用基于密度泛函理论（DFT）的第一性原理计算，从理论上研究了水分子和锂蒙脱石（Li-MMT）的相互作用。研究了在两种不同水浓度下，水在 Li-MMT 上吸附的机理以及它们的结构和电子特性。结果表明，在较高的水浓度下，Li-MMT 的吸附稳定性更高。还发现 Li-MMT 上吸附的一个水分子导致 Li 从 MMT 表面突出，因此预计 Li 可能在 H(2)O/Li-MMT 上是可移动的。
