Theoretical and Experimental Analysis of Hydroxyl and Epoxy Group Effects on Graphene Oxide Properties.

In this study, we analyzed the impact of hydroxyl and epoxy groups on the properties of graphene oxide (GO) for the adsorption of methylene blue (MB) dye from water, addressing the urgent need for effective water purification methods due to industrial pollution. Employing a dual approach, we integrated experimental techniques with theoretical modeling via density functional theory (DFT) to examine the atomic structure of GO and its adsorption capabilities. The methodology encompasses a series of experiments to evaluate the performance of GO in MB dye adsorption under different conditions, including differences in pH, dye concentration, reaction temperature, and contact time, providing a comprehensive view of its effectiveness. Theoretical DFT calculations provide insights into how hydroxyl and epoxy modifications alter the electronic properties of GO, improving adsorption efficiency. The results demonstrate a significant improvement in the dye adsorption capacity of GO, attributed to the interaction between the functional groups and MB molecules. This study not only confirms the potential of GO as a superior adsorbent for water treatment, but also contributes to the optimization of GO-based materials for environmental remediation, highlighting the synergy between experimental observations and theoretical predictions in advances in materials science to improve sustainability.

Evaluation of the Effectiveness of Geogrids Manufactured from Recycled Plastics for Slope Stabilization-A Case Study.

This study aimed to investigate the sustainable use of recycled plastics, specifically polypropylene (PP) and high-density polyethylene (HDPE), in the manufacture of geogrids for geotechnical and civil engineering applications. Plastics were collected from a recycling center, specifically targeting containers used for food, cleaning products, and other domestic packaging items. These plastics were sorted according to the Möbius triangle classification system, with HDPE (#2) and PP (#5) being the primary categories of interest. The research methodologically evaluates the mechanical properties of PP/HDPE (0/100, 25/75, 50/50, 75/25 and 100/0% w/w) composites through tensile and flexural tests, exploring various compositions and configurations of geogrids. The results highlight the superiority of pure recycled HDPE processed into 1.3 mm thick laminated yarns and hot air welded for 20 to 30 s, exhibiting a deformation exceeding 60% in comparison to the PP/HDPE composites. Through SolidWorks® Simulation, it was shown that the adoption of a trigonal geogrid geometry optimizes force distribution and tensile strength, significantly improving slope stabilization efficiency. Based on the results obtained, a laboratory-scale prototype geogrid was developed using an extrusion process. The results underscore the importance of careful composite design and yarn configuration selection to achieve the desired mechanical properties and performance in geogrid applications. It emphasizes the potential of recycled plastics as a viable and environmentally friendly solution for stabilizing slopes, contributing to the reduction in plastic waste and promoting sustainable construction practices.

Enhancing Methylene Blue Removal through Adsorption and Photocatalysis-A Study on the GO/ZnTiO3/TiO2 Composite.

This study focuses on synthesizing and characterizing a graphene oxide/ZnTiO3/TiO2 (GO/ZTO/TO) composite to efficiently remove methylene blue (MB) from water, presenting a novel solution to address industrial dye pollution. GO and ZTO/TO were synthesized by the modified Hummers and sol-gel methods, respectively, while GO/ZTO/TO was prepared using a hydrothermal process. The structural and surface properties of the composite were characterized using various analytical techniques confirming the integration of the constituent materials and suitability for dye adsorption. The study revealed that GO/ZTO/TO exhibits an adsorption capacity of 78 mg g-1 for MB, with only a 15% reduction in adsorption efficiency until the fifth reuse cycle. Furthermore, the study suggests optimal adsorption near neutral pH and enhanced performance at elevated temperatures, indicating an endothermic reaction. The adsorption behavior fits the Langmuir isotherm, implying monolayer adsorption on homogeneous surfaces, and follows pseudo-second-order kinetics, highlighting chemical interactions at the surface as the rate-limiting step. The photocatalytic degradation of MB by GO/ZTO/TO follows pseudo-first-order kinetics, with a higher rate constant than that of GO alone, demonstrating the enhanced photocatalytic activity of the composite. In conclusion, GO/ZTO/TO emerges as a promising and sustainable approach for water purification, through an adsorption process and subsequent photocatalytic degradation.

Cyanide Removal by ZnTiO3/TiO2/H2O2/UVB System: A Theoretical-Experimental Approach.

Cyanide is a highly toxic substance present in wastewater from various industries. This study investigates the removal of cyanide species (CS) from aqueous solutions using the ZnTiO3/TiO2/H2O2/UVB system. ZnTiO3/TiO2 nanoparticles synthesized by the sol-gel method were characterized by powder X-ray diffractometry (XRD), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDS). The adsorption capacity of nanoparticles was tested by varying the pH of the solution, adsorbent concentration, and contact time. The adsorption of CS on ZnTiO3 and TiO2 surfaces was verified by Density Functional Theory (DFT) calculations. Photocatalytic experiments were achieved under UVB irradiation (λ = 310 nm). The response surface methodology (RSM) was used to optimize the CS removal efficiency. The detoxification effect was evaluated by acute toxicity tests with brine shrimp. The theoretical results show that the adsorption of CS is energetically more favorable on the ZnTiO3 surface than on the TiO2 surface. The experimental results show that the system consisting of ZnTiO3/TiO2 (200 mg L-1), H2O2 (0.1%), and UVB light removes 99% of CS from aqueous solutions after 60 min and reduces the mortality of nauplii in 90% after 90 min. This system was reused in five consecutive cycles with a total loss of efficiency of 30%.

A Study of the Essential Oil Isolated from Ageratina dendroides (Spreng.) R.M. King & H. Rob.: Chemical Composition, Enantiomeric Distribution, and Antimicrobial, Antioxidant, and Anticholinesterase Activities.

Ageratina dendroides is an aromatic species native to Ecuador. In this study, the chemical composition, enantiomeric distribution, and antifungal, antibacterial, antioxidant, and anticholinesterase activities of the essential oil isolated from aerial parts of Ageratina dendroides were determined. The quantitative chemical composition was determined using gas chromatography equipped with a flame ionization detector. The qualitative chemical composition was determined using gas chromatography coupled with mass spectrometry. The enantiomeric distribution was determined using an enantioselective chromatographic column. A broth microdilution method was used to determine the antibacterial activity. This antibacterial activity was tested against three Gram-negative bacilli bacteria and three Gram-positive cocci bacteria. The antifungal activity was tested against two fungi, a fungus, and a yeast. The antioxidant activity was determined using the ABTS (2,2-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)) method and DPPH (2,2-diphenyl-1-picrylhydrazyl) method. The anticholinesterase activity was analyzed using the spectrophotometric method. Sixty-eight volatile compounds were identified in the essential oil. These compounds represent 99.49% of the total composition. In terms of the number of compounds and their relative abundance, the most representative group was sesquiterpene hydrocarbons, with thirty-four compounds and an abundance of 49.22%. The main constituents were found to be andro encecalinol (14.41 ± 1.26%), germacrene D (8.86 ± 1.06%), amorpha-4,9-dien-14-al (7.68 ± 0.70%), ß-sesquiphellandrene (7.01 ± 1.49%), α-muurolol (5.89 ± 0.93%), and 7-epi-α-selinene (5.68 ± 0.53%). Five pairs of enantiomers were identified in the essential oil of Ageratina dendroides. The essential oil did not report antimicrobial activity at the maximum concentration tested (MIC > 4000 µg/mL) against any of the microorganisms tested. The antioxidant activity of the essential oil was strong in the ABTS method, with an SC50 of 33.2 ± 1.4 µg/mL. Additionally, the Ageratina dendroides essential oil reported moderate anticholinesterase activity, with an IC50 of 297.8 ± 1.03 µg/mL.

Faujasite-Type Zeolite Obtained from Ecuadorian Clay as a Support of ZnTiO3/TiO2 NPs for Cyanide Removal in Aqueous Solutions.

In this study, zeolites prepared by the hydrothermal method from Ecuadorian clay were combined with the precursor clay and with the semiconductor ZnTiO3/TiO2 prepared by the sol-gel method to adsorb and photodegrade cyanide species from aqueous solutions. These compounds were characterized by X-ray powder diffraction, X-ray fluorescence, scanning electron microscopy, energy-dispersive X-rays, point of zero charge, and specific surface area. The adsorption characteristics of the compounds were measured using batch adsorption experiments as a function of pH, initial concentration, temperature, and contact time. The Langmuir isotherm model and the pseudo-second-order model fit the adsorption process better. The equilibrium state in the reaction systems at pH = 7 was reached around 130 and 60 min in the adsorption and photodegradation experiments, respectively. The maximum cyanide adsorption value (73.37 mg g-1) was obtained with the ZC compound (zeolite + clay), and the maximum cyanide photodegradation capacity (90.7%) under UV light was obtained with the TC compound (ZnTiO3/TiO2 + clay). Finally, the reuse of the compounds in five consecutive treatment cycles was determined. The results reflect that the compounds synthesized and adapted to the extruded form could potentially be used for the removal of cyanide from wastewater.

Porous Geopolymer/ZnTiO3/TiO2 Composite for Adsorption and Photocatalytic Degradation of Methylene Blue Dye.

In this study, GP (geopolymer) and GTA (geopolymer/ZnTiO3/TiO2) geopolymeric materials were prepared from metakaolin (MK) and characterized by X-ray diffraction (XRD), X-ray fluorescence (XRF), scanning electron microscopy (SEM), energy dispersive X-rays (EDX), specific surface area (SSA), and point of zero charge (PZC). The adsorption capacity and photocatalytic activity of the compounds prepared in the form of pellets was determined by degradation of the methylene blue (MB) dye in batch reactors, at pH = 7.0 ± 0.2 and room temperature (20 °C). The results indicate that both compounds are highly efficient at adsorbing MB, with an average efficiency value of 98.5%. The Langmuir isotherm model and the pseudo second order kinetic model provided the best fits to the experimental data for both compounds. In the MB photodegradation experiments under UVB irradiation, GTA reached an efficiency of 93%, being higher than that achieved by GP (4%). Therefore, the incorporation of ZnTiO3/TiO2 in the geopolymeric matrix allowed GTA to achieve higher overall efficiency, by combining adsorption and photocatalysis, compared to the GP compound. The results indicate that the synthesized compounds could be used for up to five consecutive cycles for the removal of MB from wastewater through adsorption and/or photocatalysis processes.

Study of the Chemical Composition and Biological Activity of the Essential Oil from Congona (Peperomia inaequalifolia Ruiz and Pav.).

The species Peperomia inaequalifolia, commonly known as congona, is a succulent herbaceous plant belonging to the Piperaceae family, which is used for different purposes in traditional medicine. In this study, the chemical composition, enantiomeric distribution, and biological activity of essential oil isolated from the leaves of this species was determined. Hydrodistillation was used to isolate the essential oil. Gas chromatography coupled to mass spectrometry was used to determine the qualitative composition, a gas chromatograph equipped with a flame ionization detector was used to determine quantitative composition, and gas chromatography on an enantioselective column was used to determine enantiomeric distribution. Antibacterial activity was determined using the broth microdilution method, for which we used three Gram-positive cocci bacteria, a Gram-positive bacilli bacterium, and three Gram-negative bacilli bacteria. 2,2'-azinobis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS) radical cations and 2,2-diphenyl-1-picrylhydryl (DPPH) radicals were used as reagents for determining the antioxidant activity of the essential oil. The spectrophotometric method was used to analyze the acetylcholinesterase inhibitory effect of the essential oil. The yield of leaves in essential oil was 0.16 ± 0.01% (v/w). Forty-three chemical compounds were identified in the essential oil, which represent 97.46% of the total composition. Sesquiterpene hydrocarbons were the most representative group, with 24 compounds (21.63%). The principal constituents were found to be elemicin (27.44 ± 1.35%), bisabolol <α-> (17.76 ± 1.38), myristicin (15.45 ± 0.86), methyl eugenol (6.22 ± 0.24), viridiflorene (6.81 ± 0.10), and safrole (6.68 ± 0.23). Three pairs of enantiomers were identified in the essential oil of Peperomia inaequalifolia. Essential oil presented a minimum inhibitory concentration (MIC) of 4000 µg/mL against Enterococcus faecalis, Enterococcus faecium, Staphylococcus aureus, Listeria monocytogenes, and Escherichia coli. The antioxidant activity of the essential oil was strong according to the DPPH and ABTS methods, with a half radical scavenging capacity (SC50) of 293.76 ± 3.12 µg/mL and 226.86 ± 0.05 µg/mL, respectively. Additionally, the essential oil reported moderate anticholinesterase activity, with an IC50 of 43.93 ± 1.05 µg/mL.

Study of Essential Oil Isolated from Achiote (Bixa orellana) Leaves: Chemical Composition, Enantiomeric Distribution and Antimicrobial, Antioxidant and Anticholinesterase Activities.

Bixa orellana is a native and cultivated species of Ecuador commonly known as achiote (annatto), this species is very versatile with a wide variety of uses and applications of its leaves, fruits and seeds. In this study, the chemical composition, enantiomeric distribution and biological activity of essential oil isolated from the leaves of Bixa orellana were determined. Hydrodistillation was used to isolate the essential oil. Gas chromatography coupled with mass spectrometry was used to determine the qualitative composition, a gas chromatograph equipped with a flame ionization detector was used to determine quantitative composition and gas chromatography on an enantioselective column was used to determine enantiomeric distribution. Antibacterial activity was determined using the broth microdilution method, for which we used three Gram-positive cocci bacteria, a Gram-positive bacilli bacterium and three Gram-negative bacilli bacteria. 2,2'-azinobis-3-ethylbenzothiazoline-6-sulfonic (ABTS) acid radical cation and 2,2-diphenyl-1-picrylhydryl (DPPH) free radical were used as reagents for determining the antioxidant activity of the essential oil. The spectrophotometric method was used to analyze acetylcholinesterase inhibitory effect of the essential oil. The yield of leaves in essential oil was 0.13 ± 0.01% (v/w). A total of 56 chemical compounds, which represent 99.25% of the total composition, were identified in the essential oil. Sesquiterpene hydrocarbons were the most representative group in number of compounds and relative abundance with 31 compounds and 69.06%, respectively. The principal constituents were found to germacrene D (17.87 ± 1.20%), bicyclogermacrene (14.27 ± 0.97%), caryophyllene < (E)- > (8.56 ± 1.24%) and pinene <α-> (6.34 ± 0.13%). Six pairs of enantiomers were identified in the essential oil of Bixa orellana. The essential oil presented strong activity against the Enterococcus faecium (ATCC 27270) with an MIC of 250 µg/mL and weak activity against Enterococcus faecalis (ATCC 19433) and Staphylococcus aureus (ATCC 25923) with an MIC of 1000 µg/mL. The antioxidant activity of the essential oil was strong according to ABTS methods with a SC50 of 61.49 ± 0.04 µg/mL and was moderate in DPPH with a SC50 of 224.24 ± 6,4 µg/mL. Additionally, the essential oil reported moderate anticholinesterase activity with an IC50 of 39.45 ± 1.06 µg/mL.

Effect of Doping TiO2 NPs with Lanthanides (La, Ce and Eu) on the Adsorption and Photodegradation of Cyanide-A Comparative Study.

Free cyanide is a highly dangerous compound for health and the environment, so treatment of cyanide-contaminated water is extremely important. In the present study, TiO2, La/TiO2, Ce/TiO2, and Eu/TiO2 nanoparticles were synthesized to assess their ability to remove free cyanide from aqueous solutions. Nanoparticles synthesized through the sol-gel method were characterized by X-ray powder diffractometry (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), Fourier-transformed infrared spectroscopy (FTIR), diffuse reflectance spectroscopy (DRS), and specific surface area (SSA). Langmuir and Freundlich isotherm models were utilized to fit the adsorption equilibrium experimental data, and pseudo-first-order, pseudo-second-order, and intraparticle diffusion models were used to fit the adsorption kinetics experimental data. Cyanide photodegradation and the effect of reactive oxygen species (ROS) on the photocatalytic process were investigated under simulated solar light. Finally, reuse of the nanoparticles in five consecutive treatment cycles was determined. The results showed that La/TiO2 has the highest percentage of cyanide removal (98%), followed by Ce/TiO2 (92%), Eu/TiO2 (90%), and TiO2 (88%). From these results, it is suggested that La, Ce, and Eu dopants can improve the properties of TiO2 as well as its ability to remove cyanide species from aqueous solutions.

Comparative Study of the Effect of Doping ZnTiO3 with Rare Earths (La and Ce) on the Adsorption and Photodegradation of Cyanide in Aqueous Systems.

Cyanide is a highly toxic compound that can pose serious health problems to both humans and aquatic organisms. Therefore, the present comparative study focuses on the removal of total cyanide from aqueous solutions by photocatalytic adsorption and degradation methods using ZnTiO3 (ZTO), La/ZnTiO3 (La/ZTO), and Ce/ZnTiO3 (Ce/ZTO). The nanoparticles were synthesized by the sol-gel method and characterized by X-ray powder diffractometry (XRD), Scanning electron microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDS), Diffuse reflectance spectroscopy (DRS), and Specific surface area (SSA). The adsorption equilibrium data were fitted to the Langmuir and Freundlich isotherm models. Adsorption kinetics were also evaluated using the pseudo-first-order and pseudo-second-order models and the intraparticle diffusion model. Likewise, the photodegradation of cyanide under simulated sunlight was investigated and the reusability of the synthesized nanoparticles for cyanide removal in aqueous systems was determined. The results demonstrated the effectiveness of doping with lanthanum (La) and cerium (Ce) to improve the adsorbent and photocatalytic properties of ZTO. In general, La/ZTO showed the maximum percentage of total cyanide removal (99.0%) followed by Ce/ZTO (97.0%) and ZTO (93.6%). Finally, based on the evidence of this study, a mechanism for the removal of total cyanide from aqueous solutions using the synthesized nanoparticles was proposed.

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

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.

The Effect of La3+ on the Methylene Blue Dye Removal Capacity of the La/ZnTiO3 Photocatalyst, a DFT Study.

Theoretically, lanthanum can bond with surface oxygens of ZnTiO3 to form La-O-Ti bonds, resulting in the change of both the band structure and the electron state of the surface. To verify this statement, DFT calculations were performed using a model with a dispersed lanthanum atom on the surface (101) of ZnTiO3. The negative heat segmentation values obtained suggest that the incorporation of La on the surface of ZnTiO3 is thermodynamically stable. The bandgap energy value of La/ZnTiO3 (2.92 eV) was lower than that of ZnTiO3 (3.16 eV). TDOS showed that the conduction band (CB) and the valence band (VB) energy levels of La/ZnTiO3 are denser than those of ZnTiO3 due to the participation of hybrid levels composed mainly of O2p and La5d orbitals. From the PDOSs, Bader's charge analysis, and ELF function, it was established that the La-O bond is polar covalent. MB adsorption on La/ZnTiO3 (-200 kJ/mol) was more favorable than on ZnTiO3 (-85 kJ/mol). From the evidence of this study, it is proposed that the MB molecule first is adsorbed on the surface of La/ZnTiO3, and then the electrons in the VB of La/ZnTiO3 are photoexcited to hybrid levels, and finally, the MB molecule oxidizes into smaller molecules.

Cu(C3H3N3S3)3 Adsorption onto ZnTiO3/TiO2 for Coordination-Complex Sensitized Photochemical Applications.

Currently, the design of highly efficient materials for photochemical applications remains a challenge. In this study, an efficient semiconductor was prepared, based on a coordination complex (Cu-TTC) of Cu(I) and trithiocyanuric acid on ZnTiO3/TiO2 (ZTO/TO). The Cu-TTC/ZTO/TO composite was prepared by the solvothermal method at room temperature. The structural, optical, and electrochemical characteristics, as well as the photocatalytic performance of the composite, were experimentally and computationally studied. The results show that the Cu-TTC/ZTO/TO composite efficiently extended its photoresponse in the visible region of the electromagnetic spectrum. The electrochemistry of the proposed tautomeric architecture (s-Cu-TTC) clearly reveals the presence of metal-ligand charge-transfer (MLCT) and π → π* excitations. The maximum methylene blue (MB) dye photodegradation efficiency of 95% in aqueous solutions was achieved under the illumination of simulated solar light. Finally, computational calculations based on the Density Functional Theory (DFT) method were performed to determine the electronic properties of the s-Cu-TTC tautomeric structure and clarify the adsorption mechanism of this complex on the surface (101) of both ZnTiO3 and TiO2 oxides. The results obtained allow us to suggest that the Cu-TTC complex is an effective charge carrier and that the Cu-TTC/ZTO/TO composite can be used efficiently for photochemical applications.

Novel Semiconductor Cu(C3H3N3S3)3/ZnTiO3/TiO2 for the Photoinactivation of E. coli and S. aureus under Solar Light.

The use of semiconductors for bacterial photoinactivation is a promising approach that has attracted great interest in wastewater remediation. The photoinactivator Cu-TTC/ZTO/TO was synthesized by the solvothermal method from the coordination complex Cu(C3H3N3S3)3 (Cu-TTC) and the hybrid semiconductor ZnTiO3/TiO2 (ZTO/TO). In this study, the effect of photocatalyst composition/concentration as well as radiation intensity on the photoinactivation of the gram-negative bacteria Escherichia coli and the gram-positive bacteria Staphylococcus aureus in aqueous solutions was investigated. The results revealed that 25 mg/mL of photoinactivator, in a Cu-TTC:ZTO/TO molar ratio of 1:2 (w/w%) presents a higher rate of bacterial photoinactivation under simulated solar light (λ = 300-800 nm) in comparison to the individual components. The evidence of this study suggests that the presence of the Cu(C3H3N3S3)3 coordination complex in the ZnTiO3/TiO2 hybrid semiconductor would contribute to the generation of reactive oxygen species (ROS) that are essential to initiate the bacterial photoinactivation process. Finally, the results obtained allow us to predict that the Cu-TTC/ZTO/TO photocatalyst could be used for effective bacterial inactivation of E. coli and S. aureus in aqueous systems under simulated solar light.

La-Doped ZnTiO3/TiO2 Nanocomposite Supported on Ecuadorian Diatomaceous Earth as a Highly Efficient Photocatalyst Driven by Solar Light.

Currently, there is great interest in the use of TiO2 for photocatalytic remediation of wastewater. Doping, heterojunction, and immobilization on porous materials are effective methods to improve the photocatalytic efficiency of this semiconductor oxide. In this study, ZnTiO3/TiO2 (ZTO) and ZnTiO3/TiO2/La (ZTO/La) nanocomposites were successfully prepared and immobilized on diatomaceous earth (DE). The composition and texture of the composites prepared were characterized by X-ray diffraction (XRD), X-ray fluorescence (XRF), diffuse reflectance spectroscopy (DRS), scanning electron microscopy (SEM-EDX), and specific surface area (SSA). The adsorption capacity and photocatalytic activity of the composites were determined via degradation of methylene blue (MB) in batch reactors. The materials evaluated were prepared in the shape of 0.2 cm (diameter) and 1.0 cm (length) cylindrical extrudates. The results indicate that the ZTO/La-DE composite exhibited higher efficiency for the removal of MB under solar irradiation than both ZTO-DE and DE. The pseudo-second-order model and the Langmuir isotherm model were better suited to explain the adsorption process. The highest degradation percentage of MB obtained was 96% after 150 min of irradiation. The results indicate that synthesized composite could be used for the removal of cationic dyes in wastewater.

Variability of the Chemical Composition and Bioactivity between the Essential Oils Isolated from Male and Female Specimens of Hedyosmum racemosum (Ruiz & Pav.) G. Don.

Hedyosmum racemosum (Ruiz & Pav.) G. is a native species of Ecuador used in traditional medicine for treatment of rheumatism, bronchitis, cold, cough, asthma, bone pain, and stomach pain. In this study, fresh H. racemosum leaves of male and female specimens were collected and subjected to hydrodistillation for the extraction of the essential oil. The chemical composition of male and female essential oil was determined by gas chromatography-gas chromatography equipped with a flame ionization detector and coupled to a mass spectrometer using a non-polar and a polar chromatographic column. The antibacterial activity was assayed against five Gram-positive and two Gram-negative bacteria, and two dermatophytes fungi. The scavenging radical properties of the essential oil were evaluated by DPPH and ABTS assays. The chemical analysis allowed us to identify forty-three compounds that represent more than 98% of the total composition. In the non-polar and polar column, α-phellandrene was the principal constituent in male (28.24 and 25.90%) and female (26.47 and 23.90%) essential oil. Other main compounds were methyl chavicol, germacrene D, methyl eugenol, and α-pinene. Female essential oil presented a strong activity against Klebsiella pneumoniae (ATCC 9997) with an minimum inhibitory concentration (MIC) of 500 µg/mL and a scavenging capacity SC50 of 800 µg/mL.

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101).

The search for alternative materials with high dye adsorption capacity, such as methylene blue (MB), remains the focus of current studies. This computational study focuses on oxides ZnTiO3 and TiO2 (anatase phase) and on their adsorptive properties. Computational calculations based on DFT methods were performed using the Viena Ab initio Simulation Package (VASP) code to study the electronic properties of these oxides. The bandgap energy values calculated by the Hubbard U (GGA + U) method for ZnTiO3 and TiO2 were 3.17 and 3.21 eV, respectively, which are consistent with the experimental data. The most favorable orientation of the MB adsorbed on the surface (101) of both oxides is semi-perpendicular. Stronger adsorption was observed on the ZnTiO3 surface (-282.05 kJ/mol) than on TiO2 (-10.95 kJ/mol). Anchoring of the MB molecule on both surfaces was carried out by means of two protons in a bidentate chelating (BC) adsorption model. The high adsorption energy of the MB dye on the ZnTiO3 surface shows the potential value of using this mixed oxide as a dye adsorbent for several technological and environmental applications.

Structuring of ZnTiO3/TiO2 Adsorbents for the Removal of Methylene Blue, Using Zeolite Precursor Clays as Natural Additives.

Adsorption is an effective method of removing harmful pollutants from air and water. In the present study, zeolites prepared by sol-gel method from two Ecuadorian clays were combined with precursor clays and the ZnTiO3/TiO2 semiconductor for adsorbing methylene blue (MB) as a water contaminant. The synthesized compounds were characterized using powder X-ray diffraction, X-ray fluorescence, scanning electron microscopy, energy dispersive X-ray, and surface area measurement. These compounds were combined to form cylindrical extrudates of 0.2 cm (diameter) and 1.0 cm (length). The adsorption characteristics of the composites were measured using batch sorption studies as a function of pH, initial concentration, and contact time. The pseudo-second-order model and the Langmuir isotherm model were better suited to the adsorption process. The equilibrium state was achieved around 180 min of adsorption, and a pH of 7 was established as the optimal operating condition. The maximum adsorption values of the dye were obtained with the composites derived from G-Clay, whose average adsorption capacity was 46.36 mg g-1, in contrast with composites derived from R-Clay, whose average adsorption value was 36.24 mg g-1. The results reflect that synthesized composites could be used potentially for the removal of cationic dye from wastewater.

Synthesis of the ZnTiO3/TiO2 Nanocomposite Supported in Ecuadorian Clays for the Adsorption and Photocatalytic Removal of Methylene Blue Dye.

Currently, the study of semiconductor materials is very promising for the photocatalytic remediation of hazardous organic substances present in the air and water. Various semiconductors have been investigated in this interesting photo-assisted methodology, among them metal oxides such as ZnO, TiO2 and their derivatives. In this study, ZnTiO3/TiO2 was synthesized by the sol-gel method using Ti(OC3H7)4 and Zn(CH3COO)2 · 2H2O as reagents. The role of several conditions such as synthesis temperature and TiO2:ZnO proportion on the morphology and purity of compounds obtained was studied, and the suitable conditions for the synthesis of photocatalysts were determined. Various techniques were used to conduct a systematic investigation on the structural, morphological, and photocatalytic properties of ZnTiO3/TiO2. Scanning Electron Microscopy (SEM) images show that ZnTiO3/TiO2 have a typical particle size of approximately 100 nm with a quasi-spherical shape. The adsorption and photocatalytic activity were investigated by the decolorization of Methylene Blue (MB) as an organic contaminant under UV irradiation both in TiO2 and ZnTiO3/TiO2 supported over some Ecuadorian clays. The materials evaluated were prepared in the shape of 0.2 cm (diameter) and 1.0 cm (length) cylindrical extrudates. The degradation percentage of MB obtained was 85% approximately after 150 min of irradiation. The results obtained allow us to conclude that these synthesized materials can be used as adsorbents and photocatalysts.