Molecular modeling of hydrotalcite structure intercalated with transition metal oxide anions: CrO42- and VO43-

Murthy, Vinuthaa, Smith, Howard D., Zhang, Hong and Smith, Sean C. (2011) Molecular modeling of hydrotalcite structure intercalated with transition metal oxide anions: CrO42- and VO43-. The Journal of Physical Chemistry Part A, 115 46: 13673-13683. doi:10.1021/jp2079499


Author Murthy, Vinuthaa
Smith, Howard D.
Zhang, Hong
Smith, Sean C.
Title Molecular modeling of hydrotalcite structure intercalated with transition metal oxide anions: CrO42- and VO43-
Formatted title
Molecular modeling of hydrotalcite structure intercalated with transition metal oxide anions: CrO42- and VO43-
Journal name The Journal of Physical Chemistry Part A   Check publisher's open access policy
ISSN 1089-5639
1520-5215
Publication date 2011-11
Sub-type Article (original research)
DOI 10.1021/jp2079499
Volume 115
Issue 46
Start page 13673
End page 13683
Total pages 11
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2012
Language eng
Formatted abstract
Molecular dynamics (MD) simulations are used to study the interlayer structure, hydrogen bonding, and energetics of hydration of Mg/Al (2:1 and 4:1) layered double hydroxide (LDH) or hydrotalcite (HT) intercalated with oxymetal anions, CrO 4 2-, and VO 4 3-. The ab initio forcefield COMPASS is employed for the simulations. The charge on the oxymetal anions is determined by quantum mechanical density functional theory. The structural behavior of the oxymetal anions in LDH directly relates to the energetic relationships, with electrostatic and H-bonding interactions between the anions, hydroxide sites of the metal hydroxide layers, and the interlayer water molecules. Distinct minima in the hydration energy indicate the presence of energetically well-defined structural states with specific water content. The experimentally identified variability in the retention of the CrO 4 2- and VO 4 3- is well reflected in the calculations and self-diffusion coefficients obtained from the simulations give insight into the mobility of the intercalated species.
Keyword Layered double hydroxides
Effective core potentials
Dynamics simulation
Interlayer structure
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2012 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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