Comparative study of the adsorption mechanism and photochemical oxidation of chlorophenols on a Tio2 nanocatalyst

Muneer M. Ba-Abbad, Abdul Amir H. Kadhum, Abu Bakar Mohamad, Mohd Sobri Takriff, Ramzi T T Jalgham

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Abstract

The anatase structure of titanium dioxide (TiO2) nanoparticles was prepared via sol-gel technique and investigated by X-ray diffraction (XRD). The activity of TiO2 was evaluated by photocatalytic degradation of chlorophenolic compounds namely 2-chlorophenol (CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP) under solar radiation. A computational technique based on semiempirical and density functional theory (DFT) was used to study the effects of chlorophenolic compounds adsorption on the anatase TiO2 (100) surface. Then, EHOMO, ELUMO and ?E were evaluated by three methods, each of which uses density functional theory (DFT) with semiempirical methods. A molecular dynamics (MD) simulation was employed to obtained a great understanding of the adsorption behavior of chlorophenolic compounds on the anatase TiO2 (100) surface. The results of the CP and DCP molecules revealed a perpendicular adsorption via chloride with the surface lattice titanium ion, while this behavior was changed to planar for TCP. To make a comparison between experimental and theoretical calculations, the adsorption energies of chlorophenolic molecules were found to be increased in the order TCP < DCP < CP, as confirmed with the photocatalytic degradation efficiency from the experimental data.

Original languageEnglish
Pages (from-to)11363-11376
Number of pages14
JournalInternational Journal of Electrochemical Science
Volume7
Issue number11
Publication statusPublished - 2012

Fingerprint

Chlorophenols
Titanium dioxide
Adsorption
Oxidation
Density functional theory
Degradation
Molecules
Titanium
Solar radiation
Sol-gels
Molecular dynamics
Chlorides
Ions
Nanoparticles
X ray diffraction
titanium dioxide
Computer simulation
2,4,6-trichlorophenol
2,4-dichlorophenol

Keywords

  • Adsorption energy
  • Chlorophenolic
  • Degradation
  • Molecular dynamics
  • TiO

ASJC Scopus subject areas

  • Electrochemistry

Cite this

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abstract = "The anatase structure of titanium dioxide (TiO2) nanoparticles was prepared via sol-gel technique and investigated by X-ray diffraction (XRD). The activity of TiO2 was evaluated by photocatalytic degradation of chlorophenolic compounds namely 2-chlorophenol (CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP) under solar radiation. A computational technique based on semiempirical and density functional theory (DFT) was used to study the effects of chlorophenolic compounds adsorption on the anatase TiO2 (100) surface. Then, EHOMO, ELUMO and ?E were evaluated by three methods, each of which uses density functional theory (DFT) with semiempirical methods. A molecular dynamics (MD) simulation was employed to obtained a great understanding of the adsorption behavior of chlorophenolic compounds on the anatase TiO2 (100) surface. The results of the CP and DCP molecules revealed a perpendicular adsorption via chloride with the surface lattice titanium ion, while this behavior was changed to planar for TCP. To make a comparison between experimental and theoretical calculations, the adsorption energies of chlorophenolic molecules were found to be increased in the order TCP < DCP < CP, as confirmed with the photocatalytic degradation efficiency from the experimental data.",
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author = "Ba-Abbad, {Muneer M.} and Kadhum, {Abdul Amir H.} and Mohamad, {Abu Bakar} and Takriff, {Mohd Sobri} and Jalgham, {Ramzi T T}",
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T1 - Comparative study of the adsorption mechanism and photochemical oxidation of chlorophenols on a Tio2 nanocatalyst

AU - Ba-Abbad, Muneer M.

AU - Kadhum, Abdul Amir H.

AU - Mohamad, Abu Bakar

AU - Takriff, Mohd Sobri

AU - Jalgham, Ramzi T T

PY - 2012

Y1 - 2012

N2 - The anatase structure of titanium dioxide (TiO2) nanoparticles was prepared via sol-gel technique and investigated by X-ray diffraction (XRD). The activity of TiO2 was evaluated by photocatalytic degradation of chlorophenolic compounds namely 2-chlorophenol (CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP) under solar radiation. A computational technique based on semiempirical and density functional theory (DFT) was used to study the effects of chlorophenolic compounds adsorption on the anatase TiO2 (100) surface. Then, EHOMO, ELUMO and ?E were evaluated by three methods, each of which uses density functional theory (DFT) with semiempirical methods. A molecular dynamics (MD) simulation was employed to obtained a great understanding of the adsorption behavior of chlorophenolic compounds on the anatase TiO2 (100) surface. The results of the CP and DCP molecules revealed a perpendicular adsorption via chloride with the surface lattice titanium ion, while this behavior was changed to planar for TCP. To make a comparison between experimental and theoretical calculations, the adsorption energies of chlorophenolic molecules were found to be increased in the order TCP < DCP < CP, as confirmed with the photocatalytic degradation efficiency from the experimental data.

AB - The anatase structure of titanium dioxide (TiO2) nanoparticles was prepared via sol-gel technique and investigated by X-ray diffraction (XRD). The activity of TiO2 was evaluated by photocatalytic degradation of chlorophenolic compounds namely 2-chlorophenol (CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP) under solar radiation. A computational technique based on semiempirical and density functional theory (DFT) was used to study the effects of chlorophenolic compounds adsorption on the anatase TiO2 (100) surface. Then, EHOMO, ELUMO and ?E were evaluated by three methods, each of which uses density functional theory (DFT) with semiempirical methods. A molecular dynamics (MD) simulation was employed to obtained a great understanding of the adsorption behavior of chlorophenolic compounds on the anatase TiO2 (100) surface. The results of the CP and DCP molecules revealed a perpendicular adsorption via chloride with the surface lattice titanium ion, while this behavior was changed to planar for TCP. To make a comparison between experimental and theoretical calculations, the adsorption energies of chlorophenolic molecules were found to be increased in the order TCP < DCP < CP, as confirmed with the photocatalytic degradation efficiency from the experimental data.

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