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Molecular modelling 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 modelling of hydrotalcite structure intercalated with transition metal oxide anions: CrO42- and VO43-. The Journal of Physical Chemistry A,115(46):13673-13683.

Document type: Journal Article

IRMA ID CDU0002xPUB49
Title Molecular modelling of hydrotalcite structure intercalated with transition metal oxide anions: CrO42- and VO43-
Author Murthy, Vinuthaa
Smith, Howard D.
Zhang, Hong
Smith, Sean C.
Journal Name The Journal of Physical Chemistry A
Publication Date 2011
Volume Number 115
Issue Number 46
ISSN 1089-5639   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-81555200671
Start Page 13673
End Page 13683
Total Pages 11
Place of Publication United States of America
Publisher American Chemical Society
Field of Research 0306 - Physical Chemistry (incl. Structural)
HERDC Category C1 - Journal Article (DIISR)
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, CrO4 2-, and VO4 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 VO4 3- is well reflected in the calculations and self-diffusion coefficients obtained from the simulations give insight into the mobility of the intercalated species.
DOI http://dx.doi.org/10.1021/jp2079499   (check subscription with CDU E-Gateway service for CDU Staff and Students  check subscription with CDU E-Gateway in new window)
 
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Created: Fri, 17 Jan 2014, 00:59:35 CST