Theoretical and experimental study of the adsorption characteristics of Methylene Blue on titanium dioxide surface using DFT and Monte Carlo dynamic simulation

Khnifira, M.; Hamidi, S. El; Machrouhi, A.; Mahsoune, A.; Boumya, W.; Tounsadi, Hanane; Mahjoubi, F.Z.; Sadiq, M.; Barka, Noureddine; Abdennouri, Mohamed

doi:10.5004/dwt.2020.25737

Cited by 33 publications

(9 citation statements)

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“…Electronic cloud surfaces, also known as MEPs, 80 consist of three zones: blue, red, and neutral. Green indicates neutral electrostatic potential, while blue means electron poor (strong positive electrostatic potential), and red means electron rich (weak negative electrostatic potential), 81 , 82 as shown in Figure 12 .…”

Section: Results and Discussionmentioning

confidence: 99%

Green Organo-Photooxidative Method for the Degradation of Methylene Blue Dye

Majeed,

Ibrahim,

Al-Rawi

et al. 2024

ACS Omega

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This study used an organophoto-oxidative material to degrade the toxic azo dye, methylene blue (MB), due to its hazardous effects on aquatic life and humans. MB is traditionally degraded using metal-based catalysts, resulting in high costs. Several organic acids were screened for organo-photooxidative applications against various azo dyes, and ascorbic acid (AA), also known as vitamin C, was found to be best for degradation due to its high photooxidative activity. It is an eco-friendly, edible, and efficient photooxidative material. A photocatalytic box has been developed for the study of organo-photooxidative activity. It was found that when AA was added, degradation efficiency increased from 42 to 95% within 240 min. Different characterization techniques, such as HPLC and GC-MS, were used after degradation for the structural elucidation of degraded products. DFT study was done for the investigation of the mechanistic study behind the degradation process. A statistical tool, RSM, was used for the optimization of parameters (concentration of dye, catalyst, and time). This study develops sustainable and effective solutions for wastewater treatment.

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Section: Results and Discussionmentioning

confidence: 99%

Green Organo-Photooxidative Method for the Degradation of Methylene Blue Dye

Majeed,

Ibrahim,

Al-Rawi

et al. 2024

ACS Omega

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“…Numerous experimental studies of MB dye removal from aqueous solutions have confirmed that this dye can be easily adsorbed on the surface of a semiconductor oxide by electrostatic attraction between the positive regions of the MB molecule and the oxygen atoms on the semiconductor surface [ 8 ]. In fact, a study by Khnifira et al [ 70 ] shows that the adsorption of MB in its neutral and protonated forms on the surface (110) of anatase occurs via hydrogen bond formation and is more stable when the dye molecule is oriented parallel to the surface of the semiconductor. On the other hand, in a previous study, we demonstrated that for the surface (101) of anatase, adsorption occurs in a bidentate chelating mode through hydrogen bonds formation and is more stable when the dye molecule is oriented perpendicular to the semiconductor surface [ 7 ].…”

Section: Discussionmentioning

confidence: 99%

La3+’s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study

2022

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Density functional theory (DFT) is a widely used method for studying matter at the quantum level. In this study, the surface (101) of TiO2 (anatase phase) was considered to develop DFT calculations and explain the effect of lanthanum ion (La3+) on the electronic properties, adsorption capacity, and photocatalytic activity of this semiconductor. Due to the presence of the La3+ ion, the bandgap energy value of La/TiO2 (2.98 eV) was lower than that obtained for TiO2 (3.21 eV). TDOS analysis demonstrated the presence of hybrid levels in La/TiO2 composed mainly of O2p and La5d orbitals. The chemical nature of the La-O bond was estimated from PDOS analysis, Bader charge analysis, and ELF function, resulting in a polar covalent type, due to the combination of covalent and ionic bonds. In general, the adsorption of the methylene blue (MB) molecule on the surface (101) of La/TiO2 was energetically more favorable than on the surface (101) of TiO2. The thermodynamic stability of doping TiO2 with lanthanum was deduced from the negative heat-segmentation values obtained. The evidence from this theoretical study supports the experimental results reported in the literature and suggests that the semiconductor La/TiO2 is a potential catalyst for applications that require sunlight.

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“…Density functional theory or DFT is a famous modeling tool that predicts the structures and molecular properties of materials. DFT provides a relation between theory and experimental study which can identify the geometric, electronic, and spectroscopic properties of the analyzing systems [ 30 ]. OPEN-MX is a well-known software package for simulations of nanomaterials based on DFT [ 31 ].…”

Section: Methodsmentioning

confidence: 99%

Membrane Surface Modification via In Situ Grafting of GO/Pt Nanoparticles for Nitrate Removal with Anti-Biofouling Properties

et al. 2023

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Nanofiltration processes for the removal of emerging contaminants such as nitrate are a focus of attention of research works as an efficient technique for providing drinking water for people. Polysulfone (PSF) nanofiltration membranes containing graphene oxide (GO)/Pt (0, 0.25, 0.5, 0.75, 1 wt%) nanoparticles were generated with the phase inversion pathway. The as-synthesized samples were characterized by FTIR, SEM, AFM, and contact angle tests to study the effect of GO/Pt on hydrophilicity and antibacterial characteristics. The results conveyed that insertion of GO/Pt dramatically improved the biofouling resistance of the membranes. Permeation experiments indicated that PSF membrane embracing 0.75 wt% GO/Pt nanoparticles had the highest nitrate flux and rejection ability. The membrane’s configuration was simulated using OPEN-MX simulating software indicating membranes maintaining 0.75 wt% of GO/Pt nanoparticles revealed the highest stability, which is well in accordance with experimental outcomes.

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Theoretical and experimental study of the adsorption characteristics of Methylene Blue on titanium dioxide surface using DFT and Monte Carlo dynamic simulation

Cited by 33 publications

References 0 publications

Green Organo-Photooxidative Method for the Degradation of Methylene Blue Dye

Green Organo-Photooxidative Method for the Degradation of Methylene Blue Dye

La3+’s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study

Membrane Surface Modification via In Situ Grafting of GO/Pt Nanoparticles for Nitrate Removal with Anti-Biofouling Properties

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