Published November 28, 2012 | Version v1
Journal article Metadata-only

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

Creators

  • 1. Department of Applied Physics, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871 (Japan)
  • 2. Laboratory of Computational Materials Design, Research Group of Engineering Physics, Institute of Technology Bandung, Jl. Ganesha 10, Bandung 40132 (Indonesia)

Description

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.

Availability note (English)

Available from http://dx.doi.org/10.1088/0953-8984/24/47/475506

Additional details

Identifiers

DOI
10.1088/0953-8984/24/47/475506;

Publishing Information

Journal Title
Journal of Physics. Condensed Matter
Journal Volume
24
Journal Issue
47
Journal Page Range
[8 p.]
ISSN
0953-8984
CODEN
JCOMEL

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
44040745
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
ADSORPTION; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; INTERACTIONS; LITHIUM COMPOUNDS; MOLECULES; MONTMORILLONITE; STABILITY; SURFACES; WATER
Descriptors DEC
ALKALI METAL COMPOUNDS; CALCULATION METHODS; CLAYS; HYDROGEN COMPOUNDS; INORGANIC ION EXCHANGERS; ION EXCHANGE MATERIALS; MATERIALS; MINERALS; OXYGEN COMPOUNDS; SILICATE MINERALS; SIMULATION; SORPTION; VARIATIONAL METHODS