Molecular Modeling of Hydrotalcite Structure Intercalated with Transition Metal Oxide Anions: CrO4 2– and VO4 3

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 employe...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (46), p.13673-13683
Hauptverfasser:	Murthy, Vinuthaa, Smith, Howard D, Zhang, Hong, Smith, Sean C
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Molecular Structure, Quantum Chemistry, General Theory
Online-Zugang:	Volltext
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