Record number :
Title of article :
Ab initio comparative study of montmorillonite structural models
Author/Authors :
B. Minisini*، نويسنده , , F. Tsobnang، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Pages :
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Abstract :
Montmorillonite is one of the most commonly used 2:1 phyllosilicates. A characteristic feature of the smectites is a high degree of structural disorder leading to a high dispersity of the cation exchange capacity (CEC). The electrostatic interactions due to the CEC are important in a lot of industrial processes. We examine the electrostatic properties of Otay type montmorillonite as a function of the octahedral configuration. We have chosen two models of cis-vacant sites and two models of trans-vacant sites. A plane-wave density functional theory has been used to optimize the atomic positions and perform a Mulliken population analysis. The results of the hydrogen position and the electrostatic charges of the different layers are presented. From these results, the trans-vacant configuration shows a higher hydrophilic character than the cis-vacant configuration.
Keywords :
Montmorillonite , Plane-wave , Density functional theory , Electrostatic charges
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
Serial Year :
Link To Document :