Congo red dye (CR) is a toxic, environmentally persistent compound that exhibits mutagenic and carcinogenic properties. Due to the dye’s persistence and toxicity, its removal from wastewater is a pressing environmental need. This work demonstrates the successful synthesis of a novel CSPAn-based nanocomposite, characterized by appreciably high thermal and mechanical stability, a moderately high surface area, and efficient removal of CR. The composites were fabricated by loading varying amounts of silicon dioxide nanoparticles (SiO2) (5–30

This study introduces a novel polyaniline–chitosan/nano TiO 2 composite (PAn-CS) synthesized through nanoparticle-incorporating to modify surface features, thereby improving its ability to adsorb and remove anionic rose Bengal (RB) dye. The composite was produced by incorporating TiO 2 , SiO 2 , or ZrO 2 nanoparticles into the PAn-CS composite using chemical oxidation via a single-stage precipitation procedure. Analysis of the structural and morphological characteristics was carried out with X-ray diffraction, Fourier-transform infrared and scanning electron microscopy. The composites’ thermal stability, surface properties, and surface charge of composites were also evaluated. The adsorption process was investigated through kinetics, isotherms, thermodynamics, and mechanistic insights. Results indicated that adding nano-oxides enhanced the PAn-CS composite’s affinity for RB removal. Optimal TiO 2 -content at 10% wt. howed a maximum adsorption efficiency of 96% within 60 minutes at 25 o C and pH 4, with a 0.025 g adsorbent dose and an initial dye concentration of 25 mg/L. Notably, the PAn-CS/TiO 2 composite demonstrated the highest RB adsorption capacity of 643.62 mgg -1 . The adsorption data were well fitted by the pseudo-second-order kinetic model, suggesting chemisorptions as the primary mechanism. The adsorption involved electrostatic, hydrogen bonds, and π-π interactions. The composite also showed excellent stability and reusability over five cycles, highlighting its potential for practical and sustainable dye-removal applications.

Isocoumarin is a natural product based drug discovery (privileged heterocyclic structure) with a wide range of biological activity and useful as a synthetic intermediate. As a result, there have been continued endeavors towards its synthesis, both by conventional and by metal-catalyzed methods. Electrophilic cyclization and halo lactonization reactions are well-established conventional synthetic approaches to the construction of isocoumarin cores. The study objective was to prepare a new isocoumarin derivative in a two-step reaction that is easy and efficient using oleic acid. Thionyl chloride was used to form the oleic acid acid chloride under controlled conditions. The resulting intermediate was then condensed with homophthalic acid to form another isocoumarin. The infrared (IR) and proton nuclear magnetic resonance (¹H NMR) spectroscopy was used to provide structural clarification by confirming the existence of the isocoumarin by the identification of characteristic lactone carbonyl and aromatic proton signals. The IR spectrum presented the typical absorptions of lactone C=O stretching and aliphatic C-H vibrations of the long alkyl chain, and the ¹H NMR spectrum, as expected by the suggested structure. In order to further ascertain the molecular identity, the density functional theory (DFT) computations were performed at the B3LYP level. Calculated IR and ¹H NMR spectra were in close agreement with the experimental data which allowed the successful synthesis and the assignment of structure. This paper introduces a simple synthesis of isocoumarin derivatives of fatty acids, which are readily accessible, and provides access to new heterocyclic structures with both biological and materials uses.

Organophilic acidic magadiites were prepared after an acidic magadiite (A-Mgd) reaction with cetyltrimethylammonium solutions containing different anions, such as cetyltrimethylammonium bromide (C16TMABr), cetyltrimethylammonium chloride (C16TMACl), and cetyltrimethylammonium hydroxide (C16TMAOH). The resulting materials were studied as adsorbents for Eosin Y removal from artificially contaminated solution. Successful preparation of oganophilic A-Mgd was achieved using C16TMAOH solution with an increased basal spacing from 1.21 nm to 3.15 nm and uptake C16TMA amount of 1.16 mmol/g. Meanwhile, no variation in the basal spacing of 1.20 nm occurred using C16TMACl and C16TMA Br solutions with an uptake mount of 0.07 to 0.09 mmol/g, respectively. Other techniques supported the behavior of the counteranion of surfactant solution on the synthesis of organophilic A-Mgd samples. 13C CP/MAS NMR data revealed that C16TMA cations displayed all-trans conformation comparable to C16TMABr solid, and 29Si MAS NMR confirmed the stability of the host silicate layers during the reaction. The specific surface area of A-Mgd was reduced after the intercalation of C16TMA cations from 38 m2/g to 11 m2/g. The removal properties of organophilic samples were investigated under different conditions, including the Eosin Y pH solution, initial concentration, dosage mass, and content of C16TMA cations. The maximum removal amount was 70 mg/g at acidic pH and using A-Mgd prepared from C16TMAOH solution, while the other organophilic A-Mgds exhibited low removal amounts of 3 to 5 mg/g. The regeneration tests indicated that the efficiency was maintained after four reuse tests with a drop of 30 to 50% from the initial value after seven cycles. The adsorber batch design was employed to estimate theoretically the required masses of used samples to treat an effluent volume of 10 L at a removal percentage of 95% at a fixed initial concentration of 200 mg/L. In total, 20 g of organophilic prepared from A-Mgd and C16TMAOH solution was needed, while 243 g of sample prepared from C16TMABr solution was required. This study proposes the development of a cost-effective, sustainable solution for dye-contaminated wastewater treatment.

Sodium magadiite (Na-Mgd) was hydrothermally prepared and converted to its protonic (H-Mgd) form by reaction with hydrochloric (HCl) solution. The obtained products were studied as adsorbents for basic blue 41 (BB-41) removal from polluted aqueous solution. Na-Mgd and H-Mgd were characterized by different techniques. Powder X-ray (PXRD) diffraction data confirmed a pure Na-Mag phase and its conversion to acidic form (H-Mgd) with shift in d001 value from 1.54 nm to 1.12 nm. X-ray fluorescence (XRF) data supported the exchange of Na cations by protons for H-Mag. 29Si magic angle spinning nuclear magnetic resonance (MAS-NMR) indicated a change in the local environment of silicon nucleus when Na-Mgd was treated with HCl solution. The BB-41 removal dyes were investigated throughout the batch process. Effects of selected parameters, for example, the adsorbent dosage, pH of the BB-41 solution, pH of the H-Mag solid, and starting concentration, were explored. The equilibrium data were fitted to the Langmuir and Freundlich isotherm models. The maxima removal capacities of Na-Mgd and H-Mgd were 219 mg/g and 114 mg/g, respectively. The regeneration and reusability tests were performed using initial concentrations of 50 mg/L and 200 mg/L for seven cycles. The efficiency was maintained for 5 to 6 cycles with a decline of 10% using low initial concentration; however, a decline of efficiency to 30 to 50% was achieved when a higher initial concentration was employed after 3 to 4 regeneration tests for Na-Mgd and H-Mgd samples. Adsorber batch design using the Langmuir and Freundlich isotherm parameters was used to predict its performance for commercial usage. The predicted masses of H-Mgd were higher than those of Na-Mgd to treat different effluent volumes contaminated with 200 mg/L of BB-41 dyes at desired removal percentages.

In this investigation, the parent clay mineral montmorillonite (Mnt) was acid activated using sulfuric acid (H2SO4) at a specific mass of acid to clay mineral of 0.2 (A-Mnt) prior to the preparation of the porous clay heterostructure precursor. The derived porous acid-activated clay heterostructure (PACH) exhibited properties different from those of the conventional one (PCH). The synthesized materials were characterized using different physiochemical techniques, such as X-ray fluorescence (XRF), powder X-ray diffraction (XRD), thermogravimetric analysis (TA), 29Si MAS-NMR, nitrogen adsorption–desorption, and acidity using cyclohexylamine (CHA) as a probe molecule. The PACH had a surface area of 890 m2/g and an acidity of 0.56 mmol of protons/g. An evaluation of PCH materials was conducted to assess their effectiveness in removing basic blue 41 (BB-41) from aqueous solutions. The removal process was analyzed based on the initial concentration and pH of the BB-41 solution, and the amount of solid used, employing a batch approach. The removal efficiency was found to be greater at higher pH values, specifically between six and nine. Using the Langmuir model, the maximal removal capabilities of the studied materials were determined to be between 274 and 300 mg/g. According to the results of the regeneration tests, PACH materials could still be employed after seven cycles with a 25% efficiency loss and a 50% efficiency loss for PCH materials. Utilizing the Langmuir model equations and mass balance, a single-stage batch design was suggested to estimate the required masses to remove BB-41 at different percentages from a starting concentration of 200 mg/L.

A tripartite composite comprising nanobiochar, nanoparticles (AgNPs), and cobalt-based metal organic frameworks (Co-MOF) - AgNPs/nanobiochar/Co-MOF was synthesized and characterized. The incorporation of AgNPs and nanobiochar onto Co-MOF was confirmed via Fourier transform infrared spectroscopy (FTIR), energy-dispersive X-ray (EDX) results, and molecular docking optimization. The adsorption mechanism was investigated experimentally and computationally using Density functional theory (DFT). The pH of maximum adsorption and point of zero charge of the AgNPs/nanobiochar/Co-MOF composite was observed at 4 and 8.8, respectively. The composite removal efficiency of triclosan (TRC) decreased with initial concentration and temperature but increased with contact time and adsorbent dose. The adsorption processes followed were best fitted to the Freundlich isotherm with a maximum monolayer adsorption (qmax) of 117.88 mg g−1 and appropriately described by pseudo-second order kinetics. Thermodynamic parameters revealed spontaneous and exothermic adsorption with negative enthalpy (-ΔH°) and decreasing free energy (-ΔG°) values with an increase in temperature (303–333 K). The DFT-guided molecular docking (DFT) revealed that the adsorption process was exergonic, involving an electron transfer mechanism from triclosan (TRC) to the composite. The interaction in complex [HO---Co and Ph2O---Co] was more energetically favourable than complex [Cl---Co] as reflected by higher binding energy and shorter interatomic distance.

The increasing discharge of pollutants into water bodies due to anthropogenic activities constitutes a threat to the ecosystem. To have a healthy environment, it is imperative to remove these pollutants, and adsorption is an efficient method for this purpose. However, the success of the adsorption method is predicated upon adsorbent. In this study, porphyrin-chitosan (PC) conjugate, a novel adsorbent, was synthesized and characterized by FT-IR, thermogravimetric analysis, and scanning electron microscopy. The PC conjugate and chitosan were used to adsorb methyl orange and sequestrate heavy metal ions from polluted water and the adsorption process for the methyl orange was evaluated by the established isotherm and kinetic models. The maximum adsorption capacities (qmax) determined via Langmuir model for the PC conjugate and chitosan were 352 and 57 mg/g respectively, while the adsorption process followed pseudo-second order kinetic. Consequently, the modification of chitosan with porphyrin greatly improved its performance in removing pollutants.

The removal of methylene blue (MB) cationic dye from aqueous solutions was investigated by applying magnesium molybdate (β-MgMoO4) as a nanosorbent. The β-MgMoO4 was synthesized through a simple, rapid, and efficient method. The MB dye removal process was optimized by evaluating various parameters such as temperature, contact time, nanosorbent dosage, pH, and initial cationic dye concentration. The optimal conditions for MB removal were found to be pH 3, with a 99% removal efficiency achieved in just 10 min of contact time, when using an MB cationic dye concentration of 160 ppm. Magnesium molybdate (β-MgMoO4) showed a maximum adsorption capacity of 356 mg/g, according to Langmuir model-based calculations. The MB dye removal process occurred spontaneously while being favorable and endothermic. The kinetic investigation showed that the pseudo-second-order model accurately represented the reaction kinetics. The thermal regeneration test results indicated that the removal efficiency remained stable even after three consecutive rounds of reuse. A Fourier Transform Infrared (FTIR) spectroscopic analysis confirmed the adsorption and desorption of MB on β-MgMoO4 and its regeneration. Overall, these results indicate that a β-MgMoO4 nanosorbent is a favorable and robust adsorbent for the removal of MB cationic dye from wastewater at its maximum capacity.

The treatment with an alkali (sodium hydroxide) solution of acid-activated montmorillonite clay minerals resulted in a reduction in specific surface area. However, a significant enhancement in the removal of basic blue-41 dye solution was achieved compared to acid-activated samples only (first step of activation) and to the raw montmorillonite clay. The obtained products were characterized using different techniques. The results indicated that the acid-activated montmorillonites exhibited different physicochemical properties than the starting raw montmorillonite, with a reduction in the cation exchange capacity and improvements in the specific surface area (from 5 m2/g to 274 m2/g) and total pore volume (from 0.031 cm3/g to 0.450 cm3/g) due to the formation of the amorphous silica phase. However, the treatment with NaOH solution was accompanied by significant reductions in the specific surface area (from 274 m2/g to 18 m2/g) and total pore volume (from 0.450 cm3/g to 0.02 cm3/g) due to the dissolution of the formed amorphous silica phase, as confirmed through 29Si MAS NMR and FTIR techniques. In addition, the SiO2/Al2O3 molar ratios were close to those of the starting montmorillonite clay. The removal of the cationic basic blue-41 was optimized under different conditions, such as different initial concentrations, adsorbent doses, and pHs of the dye solution. The maximum removal capacities of acid-activated clays were in the range of 45 mg/g to 80 mg/g and decreased with the extent of the acid activation process. However, the capacities were enhanced after NaOH treatment and reached values in the range of 80 to 120 mg/g. Enhancing the surface area had less of an impact on the materials’ removal ability. The obtained materials performed well in seven adsorption–regeneration cycles, showing a 70% reduction in removal effectiveness.

The presence of phthalate esters (PEs) in the environment, common components of plastics and consumer products, is causing increasing anxiety over the prospect of negative effects on ecosystems and human wellbeing. Ilorin metropolis, situated in north -central Nigeria, is not immune to this environmental challenge. Recognizing the urgent need for a thorough evaluation, this study is dedicated to determining the levels and risk assessment of five PEs (diethyl phthalate (DEP), dibutyl phthalate (DBP), benzylbutyl phthalate (BBP), di-n-octyl phthalate (DnOP), and di-(2-ethylhexyl) phthalate (DEHP)) in seven sediment samples obtained from farms and discharge pipes across Ilorin metropolis. It was observed that the total levels of the five phthalates varied from 1.0126 to 27.7196 ng/g in the sediment. Among them, DBP exhibited the highest concentration in sediment samples, with an average value of 12.87 ng/g, followed by DEHP (average, 10.87 ng/g), DnOP (1.865 ng/g), BBP (1.099 ng/g), and DEP (1.042 ng/g). Significant positive correlations were observed between the concentrations of DBP, DEP, and DEHP and the physico-chemical parameters of the sediments. Ecological risk assessment revealed that only DEP likely posed a minimal risk. While the findings indicate that the phthalates pose minimal or no risk, there is a need for comprehensive phthalate monitoring in these locations to minimize the influx of these substances. This proactive measure is essential to prevent potential disruptions to the delicate equilibrium of the ecosystem, which could result in a catastrophic loss of biodiversity.

Porous clay heterostructures are a hybrid precursor between the pillaring process and organoclays. In this study, the organoclay was substituted by an aluminium intercalated species clay or pillared alumina clays. A porous clay heterostructure was successfully achieved from an aluminium intercalated species clay, due to the easy exchange of the aluminium species by the cosurfactant and silica species. However, using alumina pillared clays, the porous clay heterostructures were not formed; the alumina species were strongly attached to clay sheets which made difficult their exchange with cosurfactant molecules. In this case, the silica species were polymerized and decorated the surface of the used materials as indicated by different characterization techniques. The specific surface area of the porous clay heterostructure material reached 880 m2/g, and total pore volume of 0.258 cc/g, while the decorated silica alumina pillared clays exhibited lower specific surface area values of 244–440 m2/g and total pore volume of 0.315 to 0.157 cc/g. The potential of the synthesized materials was evaluated as a basic blue-41 dye removal agent. Porous clay heterostructure material has a removal capacity of 279 mg/g; while the other materials exhibited lower removal capacities between 75 mg/g and 165 mg/g. The used regeneration method was related to the acidity of the studied materials. The acidity of the materials possessed an impact on the adopted regeneration procedure in this study, the removal efficiency was maintained at 80% of the original performance after three successive regeneration cycles for the porous clay heterostructure. The Langmuir isotherm characteristics were used to propose a single-stage batch design. Porous clay heterostructures with a higher removal capacity resulted in a decrease in the quantities needed to achieve the target removal percentage of the BB-41 dye from an aqueous solution.

The ligand 2-phenylimidazo(1,2-alpha)pyridine (1) was synthesized by neat reaction 2-aminopyridine and 1-bromoacetophenone; reaction of 1 with acetonitrile solution of PdCl2 leads to [Pd(1)Cl2(CH3CN)] (2). Refluxing [Pd(1) Cl2(CH3CN)] (2) in pyridine leads to [Pd(1)Cl2(py)] (3).The complexes were characterized by various spectroscopic techniques and the solid state structure of 2 was elucidated by single crystal X-ray diffraction (SCXRD) analyses. SCXRD analyses support the square planar geometry of 2. A series of DFT calculations were also performed to gain further insight into the respective structures of the complexes. From molecular hardness calculation it is observed slightly better reactivity of 2 compared to 3. Molecular Hirshfeld surface analyses support various non-covalent secondary interactions that observed in packing of solid state structure of 2. Complexes 2 and 3 were found to facilitate Suzuki coupling reactions under relatively mild conditions and slightly better yields were obtained in case of 2.

The ligand 2-phenylimidazo(1,2-α)pyridine (1) was synthesized by neat reaction 2-aminopyridine and 1-bromo-acetophenone; reaction of 1 with acetonitrile solution of PdCl2 leads to [Pd(1)Cl2(CH3CN)] (2). Refluxing [Pd(1)Cl2(CH3CN)] (2) in pyridine leads to [Pd(1)Cl2(py)] (3).The complexes were characterized by various spectroscopic techniques and the solid state structure of 2 was elucidated by single crystal X-ray diffraction (SCXRD) analyses. SCXRD analyses support the square planar geometry of 2. A series of DFT calculations were also performed to gain further insight into the respective structures of the complexes. From molecular hardness calculation it is observed slightly better reactivity of 2 compared to 3. Molecular Hirshfeld surface analyses support various non-covalent secondary interactions that observed in packing of solid state structure of 2. Complexes 2 and 3 were found to facilitate Suzuki coupling reactions under relatively mild conditions and slightly better yields were obtained in case of 2.

Na-kenyaite materials are available in nature and can easily be prepared in the laboratory. These materials exhibit interesting adsorption properties; therefore, they can be invested in the new wastewater treatment technologies. This study investigates the removal of basic blue-41 (BB-41) dye from artificially contaminated water using Na-kenyaite materials in batch mode. Firstly, Na-kenyaites were prepared by the hydrothermal process at a temperature of 150 to 170 °C for a period of 2 to 7 days using different silica sources and ratios of SiO2/NaOH/H2O. The prepared materials were characterized by different techniques such as XRD, FTIR, 29Si MAS NMR, TGA/DTA, SEM, and nitrogen adsorption isotherms. A pure Na-kenyaite phase was successfully obtained using a fumed silica source and 5SiO2/Na2O/122H2O ratio. The removal experiments of basic blue-41 estimated the effectiveness of Na-kenyaites in removing properties, investigating the influence of the solid dosage, initial basic blue-41 concentration, and solution pH or Na-kenyaite solid. Results showed optimal dye removal of around 99% at pH levels above 7. Furthermore, the estimated maximum removal capacity from the Langmuir isotherm was between 124 and 165 mg/g. The results demonstrated efficient removal by Na-kenyaites and its prominence for wastewater treatment. Finally, this study explored the regeneration and reuse of Na-kenyaites through seven cycles and reported a design of a batch adsorber system to reduce the initial concentration of 200 mg/L at different percentages.

New liquid crystalline hydrogen bonded 3- (or 4)-n-alkanoyloxy benzoic acids were synthesized and probed theoretically and experimentally. The molecular structures of these compounds were elucidated by proton NMR, carbon-13 NMR and elemental analyses. Differential scanning calorimetry (DSC) was used to investigate the thermal and mesomorphic properties of all the symmetrical dimers that bearing identical alkanoyloxy chains. Moreover, polarized optical microscopy (POM) was used to determine their mesophases. The findings show that all the designed symmetrical dimers exhibit the smectic mesophase with relative thermal stability that depends on the length of their terminal side chain. Additionally, the experimental findings of the mesomorphic behavior are further supported by DFT calculations. The alkanoyloxy benzoic acid para-derivatives (In) were shown to be more stable than their meta-substituted (IIn) analogues due to stronger hydrogen bonding interactions. The computed reactivity parameters showed that the position of ester moiety has a significant impact on the acids reactivity. The absorbance spectra of both the 3- (or 4)-n-alkanoyloxy benzoic acids revealed a blue shift with the increment of the of alkyl chain size; however, the energy band gaps of 3-n-alkanoyloxy benzoic derivatives were found to be slightly higher than those of the 4-n-alkanoyloxy benzoic acids. Moreover, the photoluminescence spectrum of the prepared materials is rather broad, and exhibited a red shift as the alkyl chain length increases. The fluorescence lifetime shown to rise as alkyl chain length grows longer, and 3-n-alkanoyloxy benzoic acids have slightly longer lifetime compared to their 4-n-alkanoyloxy benzoic analogues.

organophilic local clay materials from Boyolali- Central of Java were prepared via exchange reaction with hexadecyltrimethylammonium bromide (C16TMABr) solution. These materials were used as potential agent for the removal of an acidic eosin Y dye from artificially polluted solution. Different techniques were used to characterise these materials. The uptake amount of surfactants depended on the initial surfactant loadings, different increase of interlayer spacing of clay layers were obtained due to different orientations of the intercalated surfactants. TGA and DSC data indicated that the intercalated surfactants behave differently than the pure surfactant salt, and it was supported by FTIR studies The eosin removal was operated under various conditions such as dye initial concentrations, different amounts of surfactants, solid dose, temperature, and pH. The pH of removal could be attained by modifying the eosin Y solution or the treatment of the organophilic solid by different acid or basic solutions prior adding to natural eosin Y solution. Good removal efficiencies were obtained at acidic pH below 4.The studied materials exhibited a maximum removal capacity of 78.05 mmol/kg, depending of up take amount of C16TMA cations. The removal trials were found to be endothermic and spontaneous. The reactivity of the different dye forms at different pHs values towards the organophilic clay was compared based on the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. The regeneration process of spent organophylic clays by a friendly method to the environment was reported and tested over seven successive cycles. Single stage adsorber design was proposed using Langmuir and balance equations, for various volumes of dye solutions at fixed initial concentration and different reduction percentages.

The ligand 2-phenylimidazo(1,2-α)pyridine (1) was synthesized by neat reaction 2-aminopyridine and 1-bromo-acetophenone; reaction of 1 with acetonitrile solution of PdCl2 leads to [Pd(1)Cl2(CH3CN)] (2). Refluxing [Pd(1)Cl2(CH3CN)] (2) in pyridine leads to [Pd(1)Cl2(py)] (3). The complexes were characterized using various spectroscopic techniques and the solid state structure of 2 was elucidated by single crystal X-ray diffraction analyses. A series of DFT calculations were also performed to gain further insight into the respective structures of the complexes. Complexes 2 and 3 were found to facilitate Suzuki coupling reactions under relatively mild conditions.

Na-magadiite materials were prepared from a gel containing a silica source, sodium hydroxide, and water via hydrothermal treatment at different temperatures (130 °C to 170 °C) and periods of time (1 day to 10 days). In this study, four silica sources were selected (fumed silica, colloidal silica, Ludox HS-40%, and Ludox AS-40%). Variable conditions such as sodium hydroxide and water contents were explored at a specific temperature and reaction time. The obtained materials were characterized by using X-ray diffraction (XRD), thermogravimetry differential thermal analysis TG-DTA, scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX), Fourier Transform Infrared spectroscopy (FTIR), solid 29Si magic angle spinning magnetic nuclear resonance (MAS MNR, and nitrogen adsorption isotherms. A pure Na-magadiite phase was obtained from the four silica sources at a synthesis temperature of 150 °C after a period of one to two days with a characteristic basal spacing of 1.54 nm. At a longer reaction time of 3 days and a higher temperature of 170 °C, Na-kenyaite with a basal spacing of 2.01 nm was achieved, in addition to a quartz phase. The content of water or sodium hydroxide in the gel affected the nature of the prepared phases. A cauliflower-like morphology was obtained from colloidal silica sources, while a different morphology was achieved using solid fumed silica. The 29Si solid NMR confirmed the presence of Q3 and Q4 silicon sites in the Na-magadiite materials. The optimal Na-magadiite materials at 150 °C for 2 days were assessed for their ability to remove Basic Blue-41 dye from artificially contaminated aqueous solution. The Langmuir equation was used to estimate the maximum removal capacity. A maximum removal capacity of 219 mg/g was achieved using Na-magadiite prepared from a Ludox-HS40% silica source, and a maximum removal capacity of 167 mg/g was observed for Na-magadiite prepared from fumed silica. Basic Blue-4’s removal percentage was enhanced at basic pH levels (8 to 10) to a maximum of 95%. These materials could be regenerated for seven cycles of reuse with a reduction of 27 to 40% of the original values. Therefore, Na-magadiite materials are promising and efficient removal agents for the removal of Basic Blue-41 from effluents.

Mesoporous titanium dioxide nanoparticles (TiO2NPs) were evaluated for their adsorption capacity and the mechanism of rhodamine B (RhB) and congo red (CR) removal using molecular docking with density function theory (DFT). Mesoporous TiO2NPs had a pH point of zero charge at pH 7.45 and maximum adsorption occurred at pH 9 and 3 for RhB and CR, respectively. Based on the correlation coefficient (R2) and the root square mean error (RMSE), the Langmuir model was the most appropriate isotherm and pseudo-second-order was the most accurate kinetic mechanism. Adsorption of RhB and CR was feasible, exothermic, physical, and spontaneous, with maximum adsorption capacities of 389.74 and 244.57 mg g  1, respectively. Adsorption, as predicted by molecular docking (DFT), was exergonic involving electron transfer mechanism from RhB and CR to TiO2NPs. The interactions between Ti and RhB-O and CR-N atoms were found to be more significant than those between Ti and the phenyl-H and -C atoms of the dyes. Three complexes were predicted for RhB based on energy and interatomic distances, and two for CR. In this study, an alternative reusable adsorbent that is more effective at removing RhB and CR was biologically synthesized with an identified mechanism.