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Density functional theoretical study on the mechanism of adsorption of 2-chlorophenol from water using γ-Fe2O3 nanoparticles

Posted on 18. May, 2015.

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The removal of aromatic pollutants from water is of great importance environmentally and industrially. 2-chlorophenol and phenol-like compounds are categorised as persistent pollutants and many techniques have been presented for the removal of phenolic pollutants from water. Among the most important of such techniques is the application of nanoparticles of magnetic metals such as Fe2O3

The huge surface, easy separation and low cost are the reasons to use γ-Fe2O3 nanoparticles as a strongly adsorbent material. Regarding the increasing use of nanotechnology in today’s life, understanding the fundamental mechanism of action of nanoparticles is of great importance. Jayarathne et al. presented a model for γ-Fe2O3 nanoparticles on the basis of the Fe6(OH)18(H2O)6 ring cluster which gave good consistency with the experimental data including vibration frequencies and bond lengths. In spite of the extensive use of magnetic nanoparticles, so far, the molecular mechanism of adsorption of pollutants in water by these nanoparticles has not been investigated. In this work, using density functional theory (DFT), the mechanism of adsorption of 2-chlorophenol from water in the presence of γ-Fe2O3 nanoparticles has been studied. The activation parameters for the different pathways are calculated and compared with each other. 

Read the full article in  Progress in Reaction Kinetics and Mechanism, Volume 40, Number 2, 2015, pp. 119-127.

Authors: A. Heshmati Jannat Maghama, A. Morsalib*, Z. Es’haghiaS. A. Beyramabadib and H. Cheginib
aChemistry department, Payame Noor University, 19395-4697 Tehran, Iran
bDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
Keywords: γ-Fe2O3 nanoparticles, 2-chlorophenol, adsorption mechanism, activation energy, density functional theory