Modeling of Advanced Photo Oxidation of Alizarin Red-S Dye Using Tio2 as Photo Catalyst
Tariq H. Talib, Murad A. AlDamen, Ramzie R. Alani
Chemical Science International Journal · pp. 918–933 · Published 27 Jul 2014
10.9734/ACSJ/2014/7662Abstract
The objective of this study was to investigate the experimental study and theoretical study of advanced photo oxidation using TiO2 as photo catalyst and to compare between these two studies. This work contains two parts, the first part was removing efficiency of an industrially important dye Alizarin Red-S (ARS) from aqueous media using TiO2 anatase as photo catalyst was studied in various conditions, such as initial concentration, temperature, pH, photo catalyst dosage. The second part deals with the theoretical study of the TiO2 surface and the pollutant substance (ARS) using the program (Spartan '08 V1.2.0). we used two kinds of calculations, the first was the Equilibrium Geometry optimization at ground state by Density Functional Theory/B3LYP method and Semi-empirical/PM3 method to predict the most stable geometrical formula for TiO2 anatase (001),(101) and (ARS) pollutant in different medium (neutral, acidic, basic). The program showed that the method DFT/B3LYP give the best results compared with DFT/PM3 and that the basic medium was better than acidic and neutral medium which means that the highest rate of (ARS) degradation was in basic medium. The second calculation was the energy geometry at ground state by density functional theory/EDF2 method to calculate standard thermodynamic quantities for (ARS) pollutant and TiO2 anatase (001), (101) surface that showed the highest stability for them in the basic medium. The results from theoretical study agreed with the results obtained in the experimental study. Results from the experimental study showed Thermodynamic properties was calculated for the photo degradation of (ARS) as (ΔH , ΔG , ΔS ) which is showed an exothermic heterogeneous reaction with pseudo first order reaction and optimum parameters for removal of this dye from aqueous medium were (0.16 g/l, 20ppm, temp.30ºc, pH9). Theoretical study DFT/B3LYP method showed better results than DFT/PM3 to predict the most stable geometrical formula, and TiO2 anatase (001) surface was more active than TiO2 anatase (101) surface.
References (17)
- 1 A review of imperative technologies for wastewater treatment I: oxidation technologies at ambient conditions [DOI]
- 2 Structure and energetics of stoichiometric TiO 2 anatase surfaces [DOI]
- 3 Reactivity of Anatase TiO2 Nanoparticles: The Role of the Minority (001) Surface [DOI]
- 4 Formic Acid Adsorption on Dry and Hydrated TiO2 Anatase (101) Surfaces by DFT Calculations [DOI]
- 5 Structure Determination of the Two-Domain ( 1×4 ) Anatase TiO2(001) Surface [DOI]
- 6 Specific Facets-Dominated Anatase TiO2: Fluorine-Mediated Synthesis and Photoactivity [DOI]
- 7 Structure and stability of the anatase TiO2 (101) and (001) surfaces [DOI]
- 8 Novel Photocatalytic Mechanisms for CHCl3, CHBr3, and CCl3CO2-Degradation and the Fate of Photogenerated Trihalomethyl Radicals on TiO2 [DOI]
- 9 Adsorption of water and ammonia on TiO2-anatase cluster models [DOI]
- 10 Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells [DOI]
- 11 Formaldehyde on TiO2 anatase (1 0 1): A DFT study [DOI]
- 12 Experimental design and MM2–PM6 molecular modelling of hematin as a peroxidase-like catalyst in Alizarin Red S degradation [DOI]
- 13 First-principle study on the electronic and optical properties of the anatase TiO2(101) surface [DOI]
- 14 Photochemical and photocatalytic Studies of Cypermethrin under UV irradiation
- 15 REMOVAL OF ACID DYE FROM TEXTILE WASTEWATER BY USING ACTIVATED CARBON PREPARED FROM PUNICA GRANATUM (POMEGRANATE) RIND
- 16 Ionic association with anions of alizarin red S in aqueous solutions with surfactants [DOI]
- 17 Removal of alizarin red-S from aqueous solution by adsorption onnanocrystalline Cu0.5Zn0.5Ce3O5
Cited by 3
Tiziana Del Giacco, Raimondo Germani, Fabrizio Saracino · Journal of Photochemistry and Photobiology A: Chemistry · 2017
Paola Anastasio, Tiziana Del Giacco, Raimondo Germani · RSC Advances · 2017
Krishna Vaddadi, Nookaraju Muralasetti, Naginami Naidu · Toxicity of Nanoparticles - Recent Advances and New Perspectives · 2024
Related research
- In silico Structural Characterization of Rv3473c from Mycobacterium tuberculosis H37Rv: Potentials in Drug Development — shares topic coverage
- Structural Analysis and Docking of Stilbene Synthase Protein from Chinese Grape Vine Vitis pseudoreticulata — shares topic coverage
- Molecular Modeling as a Didactic Tool in Organic Chemistry Teaching on Some Abuse Drugs Thematic — shares topic coverage
- First Study on Anti-diabetic Effect of Rosemary and Salvia by Using Molecular Docking — shares topic coverage
- Study by Molecular Docking of the Interactions between Dihydroorotate Dehydrogenase and a Series of Inhibitors of Pyrrole Derivatives for the treatment of Malaria — shares topic coverage
Article metrics
Real usage data collected on this platform.
0
Page views
0
PDF downloads
0
Outbound clicks
3
Citations
Views by country
Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".
No views recorded yet.
Traffic sources
Referring site, by host.
No traffic recorded yet.
Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.