Density Functional Theoretical Study on the Mechanism of Adsorption of 2-Chlorophenol from Water Using γ-Fe₂O₃ Nanoparticles

Abstract

Using density functional theory, the mechanism of adsorption of 2-chlorophenol from water in the presence of γ-Fe 2 O 3 nanoparticles was investigated. Fe 2 O 3 nanoparticles were modelled using Fe 6 (OH) 18 (H 2 O) 6 ring clusters. 2-chlorophenol can coordinate to the γ-Fe 2 O 3 nanoparticles via its own OH or Cl groups. The process produces two intermediates which will be converted into final products through two pathways (Cl pathway and OH pathway). The activation energy and activation Gibbs free energy of the two pathways have been calculated and compared with each other. It was found that the OH pathway is under thermodynamic control and the C1 pathway is under kinetic control. All of the calculations were performed using a hybrid density functional method (B3LYP) in the solution phase (PCM model).

Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study

“…The adsorption of an organic molecule/ion on a photocatalyst can be modeled using quantum cluster method and then can be successfully investigated, using density functional theory (DFT) computations. DFT computations have been already performed for adsorption of organic molecules on photocatalyst surfaces [17][18][19][20][21][22][23][24][25] and various properties such as adsorption energies and geometries were estimated. However, DFT methods have not been employed to study either the adsorption of Methylene Blue (MB) on ZnO nanoparticles or a relation between a substrate adsorption and the degradation rate.…”

Geometry, tautomerism and non-covalent interactions of the drug halofuginone with the carbon-nanotube and γ-Fe2O3 nanoparticles: A DFT study

“…In this work, the tautomerism of the halofuginone drug was investigated using valuable computational methods, which are useful in theoretical investigation of chemical reactions. [12][13][14][15][16][17][18][19][24][25][26][27][28][29][30][31][32][37][38][39] The relative energies of the optimized species are gathered in Table I. As could be seen, the H1a species is the most stable tautomer of halofuginone in aqueous solution.…”

“…Nowadays, nano-compounds are useful in many areas especially in drug delivery. [24][25][26][27][28][29][30][31][32][40][41][42][43] Herein, the non-covalent interaction of the H1a conformer of halofuginone with a carbon-nanotube and a magnetic γ-Fe 2 O 3 nanoparticles have been investigated using the DFT methods.…”

“…This model has good consistency with the experimental data, such as the vibration frequencies and bond lengths. 29,31,32 This model was employed in this research. The geometry of the used model for γ-Fe 2 O 3 , shown in Fig.…”

“…The covalent and non-covalent interactions of various molecules with the carbon nanotubes and iron-oxide nanoparticles have been theoretically investigated. [24][25][26][27][28][29][30][31][32] Herein, the non-covalent interactions of halofuginone with the carbon nanotubes and γ-Fe 2 O 3 nanoparticles were theoretically explored using DFT methods.…”