DFT calculations of Energies and thermodynamics parameters of Aniline sorption on Montmorillonite surface (MMTs)

A. Hakem, Z. Chaieb, A. BenAhmed, Z. Zizi


The adsorption mechanisms of aniline (C6H5NH2), on montmorillonite surface (MMTs) have been investigated using density functional theory (DFT) calculation with the three parameter compound function of Becke (B3LYP) level, in 6-31++G(d,p) basis sets. These theoretical investigations illustrate that the interactions between the amino group in aniline compound and the silicon atom of siloxane surface of (MMTs) play the key role in the sorption of aniline on (MMTs). Hydrogen bonds between the hydrogen atoms of the amino group and basal (O) oxygen atoms of silicate maintain the location of aniline. The sequences of computations explain that the adsorption process of aniline on the (MMTs) is exothermic. We have a physisorption process with an adsorption energy of -36.66 KJ mol-1 and an increasing in the randomness at the Aniline/MMTs interface during the adsorption.

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