Kinetic Rate Model Research Articles

Kinetic analysis and calculation correction methods for moisture evaporation rate in pine lignocellulosic biomass

This study investigates the kinetics of moisture evaporation in pine wood during the drying stage, focusing on analyzing thermogravimetric (TG) curves. The research is based on the kinetic rate model and TG curves obtained at various heating rates, specifically 5, 10, 15, and 20 K/min for the heat release rate, within a temperature range from room temperature to 473 K. Utilizing thermogravimetric experiments and the kinetic rate model, the apparent activation energy and pre-exponential factor are calculated. Further refinement of these calculations is achieved using the Nelder-Mead algorithm. The results show good agreement between the average values of the apparent activation energy (37.88 kJ/mol) and pre-exponential factor (4458.20 s−1) and experimental measurements in the initial and later drying stages, with discrepancies noted in the middle stage. Establishing a relationship between the correction coefficients of these parameters and the heating rate leads to a reduction in calculation errors. Notably, the pre-exponential factor is found to be influenced by heating rates, while the apparent activation energy remains relatively stable. Moreover, the errors are significantly reduced after correction, and the error curve of 10 K/min is the most significant. Overall, the proposed correction method holds promise for accurately calculating moisture evaporation rates in lignocellulosic biomass, offering valuable insights for biomass drying applications.

Evaluating and modeling the efficacy of Stipagrostis plumosa for the phytoremediation of petroleum compounds in crude oil-contaminated soil

ABSTRACT This study focused on using Stipagrostis plumosa for phytoremediation to eliminate total petroleum hydrocarbons (TPHs) and heavy metals (HMs) like cadmium (Cd), chromium (Cr), lead (Pb), and nickel (Ni) from oil-contaminated soil. Conducted over six months at a field-scale without artificial pollutants, soil samples were analyzed using gas chromatography‒mass spectrometry (GC‒MS) for TPHs and inductively coupled plasma-optical emission spectroscopy (ICP‒OES) for HMs. Results after six months revealed that plots with plants had significantly higher average removal percentages for TPHs (61.45%), Cd (39.4%), Cr (46.1%), Pb (41.5%), and Ni (44.2%) compared to the control group (p <0.05). Increased microbial respiration and bacteria populations in planted plots indicated enhanced soil microbial growth. Kinetic rate models aligned well with the first-order kinetic rate model for all pollutants (R2 >0.9). Overall, the study demonstrates that S. plumosa can effectively reduce TPHs and HMs in oil-contaminated soil, making it a promising option for pollutant absorption.

An enhanced hybrid model for batch sugar crystallization based on the pattern recognition for overall heat transfer coefficient using a machine learning approach

AbstractA hybrid model is developed and evaluated to simulate the heat and mass transfer in the crystallization unit of a sugar factory. While the mass transfer is modeled by using the kinetic growth rate model, the heat transfer is simulated by applying the energy balance to the model. Here, the overall convection heat transfer coefficient of the crystallizer's heat exchanger is considered as a temperature‐dependent function. As this makes the governing equations more realistic, it can help to increase the model accuracy. Additionally, a thorough examination of key practical equations and principles governing the sugar crystallization process is presented. A regression learner method is applied to extract the pattern of the overall heat transfer coefficient. According to our results, the regression learning model successfully predicts the heat transfer coefficient with an average 7% deviation from experimental results. For the hybrid model, an average deviation of about 10% is observed. The crystallizer's behavior is somehow linear, indicating a constant growth rate of sugar crystals. Furthermore, the heat transfer in the crystallizer is improved by increasing the working temperatures.Practical applicationsThe method and obtained results of this work could be used in the following practical purposes: to find the optimum working temperatures of crystallizers used in sugar industry and to predict total working time of batch crystallizers versus working parameters.

Phytoremediation of pollutants in oil-contaminated soils by Alhagi camelorum: evaluation and modeling

Phytoremediation is a cost-effective and environmentally friendly method, offering a suitable alternative to chemical and physical approaches for the removal of pollutants from soil. This research explored the phytoremediation potential of Alhagi camelorum, a plant species, for total petroleum hydrocarbons (TPHs) and heavy metals (HMs), specifically lead (Pb), chromium (Cr), nickel (Ni), and cadmium (Cd), in oil-contaminated soil. A field-scale study spanning six months was conducted, involving the cultivation of A. camelorum seeds in a nursery and subsequent transplantation of seedlings onto prepared soil plots. Control plots, devoid of any plants, were also incorporated for comparison. Soil samples were analyzed throughout the study period using inductively coupled plasma-optical emission spectroscopy (ICP‒OES) for HMs and gas chromatography‒mass spectrometry (GC‒MS) for TPHs. The results showed that after six months, the average removal percentage was 53.6 ± 2.8% for TPHs and varying percentages observed for the HMs (Pb: 50 ± 2.1%, Cr: 47.6 ± 2.5%, Ni: 48.1 ± 1.6%, and Cd: 45.4 ± 3.5%). The upward trajectory in the population of heterotrophic bacteria and the level of microbial respiration, in contrast to the control plots, suggests that the presence of the plant plays a significant role in promoting soil microbial growth (P < 0.05). Moreover, kinetic rate models were examined to assess the rate of pollutant removal. The coefficient of determination consistently aligned with the first-order kinetic rate model for all the mentioned pollutants (R2 > 0.8). These results collectively suggest that phytoremediation employing A. camelorum can effectively reduce pollutants in oil-contaminated soils.

The automated discovery of kinetic rate models – methodological frameworks

Two automated knowledge discovery methodologies (ADoK-S &amp; ADoK-W) are created whereby symbolic regression, parameter estimation, information criteria and model-based design of experiments synergize for the optimized discovery of kinetic rate models.

A nonlinear kinetic rate model for unifying fatigue crack growth rates of nickel-based superalloys at room and elevated temperatures

This study presents a nonlinear kinetic rate model to describe the temperature-dependence of fatigue crack growth rate (FCGR) of nickel-based superalloys across a wide range (20 to 650 °C). FCGR testing was performed using compact tension specimens of GH4742 superalloy. Metallography analysis on crack growth paths of two tested specimens suggests there is a local resistance to pure model I cracking at 20 °C, which can greatly be weakened at 650 °C. Compared to the classical Arrhenius equation, the proposed model captures the nonlinear temperature-dependence, and yields more accurate results by reducing the scatter factor from 5 to 3.

A novel numerical approach for simulating low-pressure and high-pressure non-equilibrium condensation in real gases

This paper presents a novel numerical approach for simulating rapidly expanding condensing flows across a wide range of thermodynamic conditions, including low-pressure steam, high-pressure steam, and supercritical carbon dioxide. The condensation model considers the non-ideality of the gas during droplet nucleation, and a modified kinetic Hertz-Knudsen droplet growth rate model is proposed. Real gas properties in the supercritical, superheated, and metastable regions are obtained using an in-house Python code and incorporated into the solver via User-Defined Functions as external look-up tables. The numerical model is extensively tested to demonstrate its accuracy and validity, and the results exhibit excellent agreement with experimental data. The model has been implemented in a commercial CFD solver, making it suitable for a range of applications and fluids.

Sorption of cadmium, chromium, lead, and vanadium from artificial wetlands using Lemna aequinoctialis

The efficacy of the lesser duckweed, Lemna aequinoctialis (Welw.), to remediate varying concentrations of cadmium, chromium, lead, and vanadium from an organo-metallic contaminated media was tested in artificial surface wetland mesocosm experiment. A 100 g of fresh-weight duckweed was introduced into each of the mesocosm, except for the control setup and monitored for 120 days while the metals removal rate was quantified using an atomic absorption spectrometer. A time-dependent and partial sorption of metals was observed with the highest removal rate recorded for cadmium (71.96%), followed by lead (69.23%), vanadium (55.22%), and chromium (41.64%). The uptake and bioaccumulation of metals were reflected in the increased plant biomass (p < 0.05, F = 97.12) and relative growth rate (p < 0.05, F = 1214.35) in duckweed. A coefficient (r 2) of 0.951, 0.919, 0.970, and 0.967 was recorded for cadmium, chromium, lead, and vanadium respectively, indicating that the remediation of metals followed the first-order kinetic rate model. This study highlights the efficacy of the lesser duckweed to preferentially remediate metals in an organo-metallic complex medium for potential wastewater treatment in the petrochemical industry.

The thermal decomposition kinetics of carbonaceous and ferruginous manganese ores in atmospheric conditions

The thermal decomposition of carbonate minerals as pre-treatment before smelting reduces the energy requirement for smelting. It can also make the combustion of fossil fuels for heating unnecassary. Thermal decomposition may become important in reducing greenhouse gas emissions when producing ferromanganese alloys while simultaneously reducing electrical energy demand during smelting. A kinetic reaction rate model for the thermal decomposition of manganese ores is presented, based on published reaction rate kinetics for the decomposition of manganese oxides and calcium carbonate. The model was validated against thermogravimetric data for two carbonaceous manganese ore samples and one ferruginous manganese ore sample. The reaction rate model shows that carbonate minerals in the manganese ores are decomposed at temperatures above 900 °C while pyrolusite is decomposed at temperatures from 450 °C to 500 °C. Mn2O3 decomposes rapidly at 550 °C. Braunite decomposition at temperatures below 1000 °C was negligible. The presence of organic carbon in the samples led to further reduction of the samples during thermal treatment.

Cu doped ZnO nanoparticles: Correlations between tuneable optoelectronic, antioxidant and photocatalytic activities

Microstructural, optical and electronic properties of Cu doped ZnO nanoparticles with a general formula Zn1-xCuxO (x = 0.0, 0.1 and 0.2) prepared via wet chemical co-precipitation method were investigated thoroughly. Both the free radicals scavenging properties and photocatalytic activities of synthesized nanoparticles were explored. Formation of pure hexagonal wurtzite crystal structure of entire samples were identified by recorded x-ray diffraction patterns. For determining both the mean crystallite size and intrinsic microstrain of all the samples, several standard methods were utilized and a comparative study was introduced. Average size, morphology and shape regularity of synthesized samples were examined using HRTEM images. Optical direct band gap estimated from Tauc plots was noted to reduce with increasing Cu concentration in ZnO nanoparticles. Collected FTIR spectra at 300 K also validated the incorporation of Cu ions and their complete dissolution in the host ZnO crystal structure. It is also found that the hopping of electrons is the fundamental charge conduction process for all the samples in presence of ac electric field. FDTD simulation clearly predicts increase in electric field intensity with increased doping of Cu. There could be a plasmonic coupling between particles at the hotspot region that increases the electric field intensities. BET study revealed that the 10 % Cu doped ZnO sample has highest specific surface area which implies it contains more active sites for taking part in rapid photodegradation of toxic dyes compared to other samples. It was observed that the 10 % Cu doped ZnO nanoparticles were more efficient in degrading toxic dyes and the degradation pathway of all the samples obeyed first order rate kinetics model. Based on estimated bandgap of nanoparticles, a possible mechanism for the Rhodamine B (RhB) and Methylene blue (MB) dye degradation is suggested. All the prepared samples also exhibited notable antioxidant properties. Consequently, this study clearly shows that the Cu doped ZnO nanoparticles are the effective nanomaterial for photocatalytic and antioxidant applications.

Efficient multi-stage electrochemical flow-through system for refractory organic pollutant treatment: Kinetics, mass transfer, and thermodynamic analysis

Improving the kinetics rate and mass transfer is essential for expanding the potential of electrochemical technologies in wastewater treatment. The electrochemical flow-through configuration promises a high oxidation efficiency and low energy consumption. We aimed to provide a thorough understanding of the enhanced kinetics, mass transfer, and thermodynamic parameters during the degradation of amoxicillin (AMX) in a multi-stage flow-through (MSFT) system using porous Ti-ENTA/SnO2–Sb anodes. All operating conditions strongly influenced the kinetics of AMX degradation and followed pseudo-first-order rate kinetic model (R2 > 0.85), with the highest kobs of 0.228 min−1 at high temperature (318 K).In comparison to the flow-by mode, the AMX removal rate in the three-stage flow-through mode was greatly enhanced by 70%, exhibiting the superior capacity of a porous anode. This system exhibited outstanding performance regarding the high kinetics rate and mass transfer rate (km), which increased by factors of 3.46 and 10.74, respectively, obtained in the flow-by mode. It also revealed that •OH generation was 5.64 times higher, and the EE/O was 19.89-fold lower than those in flow-by mode. Temperature plays a vital role in the reaction process, and thermodynamic features found the positive enthalpy (ΔHo) of +27.06 kJ mol−1, signifying the process was endothermic. A Hatta number (Ha) of >0.02 at all temperatures proved this finding, confirming an undeniable role in mass transfer. Finally, these findings reveal the system's performance and offer the possibility of establishing a multi-stage flow-through for wastewater treatment.

The Effect of HPGR and Conventional Crushing on the Extent of Micro-Cracks, Milling Energy Requirements and the Degree of Liberation: A Case Study of UG2 Platinum Ore

Comparative high pressure grinding rolls (HPGR) and cone crusher pilot-scale tests were conducted using Upper Group 2 (UG2) platinum-bearing ore in order to determine the impact of micro-cracks in HPGR products toward energy requirements in ball mills and the degree of liberation. The ball mill was fed with HPGR and cone crusher products of similar particle size distributions (PSDs). Qualitative analysis of the degree of micro-cracking on the HPGR and cone crusher products performed using scanning electron microscope (SEM) and image analysis software showed that an HPGR product had more micro-cracks than the equivalent cone crusher product. Milling energy requirements were evaluated using size-specific energy consumption indices calculated based on three grind sizes of 300 µm, 150 µm and 75 µm. The effect of residual micro-cracks in the products of HPGR and cone crusher on the milling size-specific energy requirement is inconclusive. The kinetic parameter k in the cumulative rate kinetic model for ball milling cone crusher products and for ball milling HPGR products were similar. Quantitative Evaluation of Minerals by Scanning Electron Microscopy (QEMSCAN) was used to determine the degree of liberation of various mineral phases in the mill products. At a coarser grind size (P80 of 300 µm), the sulfides in the mill products pre-crushed using the cone crusher have consistently poorer liberation than in the equivalent HPGR pre-crushed sample. However, at a finer grind size (P80 of 75 µm), the sulfides in the mill products pre-crushed using the cone crusher and using an HPGR showed similar liberation.

Insight into the role of silty sand in FeCO3 precipitation on carbon steel during CO2 corrosion: Experiments, theoretical simulation and modelling

The role of silty sand in FeCO3 precipitation on carbon steel during CO2 corrosion is investigated. Silty sand has a decreasing effect on the kinetic constant and activation energy to mitigate FeCO3 formation. This effect is more significant with the increase of silty sand content, FeCO3 supersaturation and temperature. This is because silty sand can adsorb Fe2+, repel CO32- and change ions distribution. A new and ultimately more accurate kinetic model for the corrosion layer accumulation rate of FeCO3 considering the effect of silty sand is proposed and verified, presenting an advancement in the understanding and prediction of CO2 corrosion.

Performance of a pilot-scale BDD reactor by numerical analysis of reaction rate parameters and additional numbers for mass transfers

The performance of a pilot-scale boron-doped diamond (BDD) reactor through a numerical analysis of reaction rate parameters and enhanced mass transfer has been investigated. The main objective of this research is to evaluate the efficiency of the reactor in mineralizing and degrading caffeine as an emerging contaminant. Based on the kinetic mechanisms and mass transport correlations reported in the literature, two reaction rate kinetic models for caffeine degradation are proposed and analyzed. The models consider different electrolytes (NaCl and Na2SO4) and applied current densities. The kinetic fitting process utilizes the gradient-maximal electrochemical approach, together with orthogonal placement methods, fourth-order Runge-Kutta (RK4) methods, and Nelder & Mead methods for optimization of kinetic parameters and spatial discretization of the material balance. Experimental data obtained from a factorial design with four factors and two levels (24) validate the proposed kinetic models. Caffeine degradation is achieved with NaCl and Na2SO4 electrolytes at concentrations of 60 ppm and 100 ppm, respectively. The corresponding applied loads are 1.5 AhL−1 and 3 AhL−1. Na2SO4 exhibits superior performance with a total organic carbon (TOC) removal efficiency of 99.13%, while NaCl achieves 31.47% mineralization. The behavior of caffeine degradation under the operational and scale conditions demonstrates that NaCl, as a support electrolyte, enables controlled charge transfer (current density) during the degradation process. In contrast, Na2SO4 as a support electrolyte introduces a mixed control of charge and mass transfer. The pilot-scale kinetic parameters obtained in this study provide valuable insights into the support electrolyte dynamics and current density dynamics in BDD-based Electrooxidation (EO) systems, particularly in complex matrix applications. Furthermore, the observed electrical consumption supports the potential application of EO as a viable technology for industrial-scale tertiary wastewater treatment, specifically for caffeine removal.

Removal of Copper Ions onto Walnut Shells by Using Batch and Continuous Fluidized Bed

An agricultural waste (walnut shell) was undertaken to remove Cu(II) from aqueous solutions in batch and continuous fluidized bed processes. Walnut shell was found to be effective in batch reaching 75.55% at 20 and 200 rpm, when pH of the solution adjusted to 7. The equilibrium was achieved after 6 h of contacting time. The maximum uptake was 11.94mg/g. The isotherm models indicated that the highest determination coefficient belongs to Langmuir model. Cu (II) uptake process in kinetic rate model followed the pseudo-second-order with determination coefficient of 0.9972. More than 95% of the Cu(II) were adsorbed on the walnut shells within 6 h at optimum agitation speed of 800 rpm. The main functional groups responsible for biosorption of Cu(II) onto walnut shell were hydroxyl, carbonyl,carboxylate, carboxylic acids, alcohols groups, and aromatic compounds. In continuous system, fluidized bed column at 20 , and pH 7 was carried out to study the effects of various parameters like (flow rate,bed depth, and initial concentration). The time of breakthrough was 97 min when the initial concentration (Co= 20mg/l), bed depth (L=10cm), and flowrate (Q=10l/h)

Performance Investigation of a Solar Air Heater Artificially Roughened With Joukowski Airfoil Ribs

Abstract This paper investigates a solar air heater’s thermohydraulic and thermogeometric performances with an artificially roughened absorber plate with Joukowski airfoil ribs. The rib height and shape have a bearing on the overall performance of the air heater. Joukowski airfoil ribs of different sizes are generated from a circular rib of a radius of 1 mm using conformal mapping. Simulations are performed for the turbulent flow of air through the roughened duct in the Reynolds number (Re) range of 4000 ≤ Re ≤ 15,000 using ansys fluent version 2020. The renormalization group kinetic energy-turbulence dissipation rate (RNGκ−ε) model with enhanced wall treatment (EWT) has been employed to model the turbulent flow. The grid refinement study is performed to optimize the mesh size and estimate the numerical solution error. The proposed rib design is tested for both headwind and tailwind flow arrangements. The tailwind performance is better for smaller-size Joukowski ribs. However, the medium- and large-size Joukowski ribs perform better in headwind configurations. At low Re, heat transfer is more dominant than friction leading to higher thermohydraulic performance, whereas, at high Re, the reverse trend is observed.

Characteristics of enzymolysis of silkworm pupa protein after tri-frequency ultrasonic pretreatment: kinetics, thermodynamics, structure and antioxidant changes.

As a by-product of the sericulture industry, the utilization rate of silkworm pupa resources is currently not high. Proteins are converted into bioactive peptides through enzymatic hydrolysis. Not only can it solve the utilization problem, but it also creates more valuable nutritional additives. Silkworm pupa protein (SPP) was pretreated with tri-frequency ultrasonic (22/28/40kHz). Effects of ultrasonic pretreatment on enzymolysis kinetics, enzymolysis thermodynamics, hydrolysate structure as well as hydrolysate antioxidant of SPP were investigated. Ultrasonic pretreatment significantly increased the hydrolysis efficiency, showing a 6.369% decrease in k m and a 16.746% increase in k A after ultrasonic action (p < 0.05). The SPP enzymolysis reaction followed a second-order rate kinetics model. Evaluation of enzymolysis thermodynamics revealed that Ultrasonic pretreatment markedly enhanced the SPP enzymolysis, leading to a 21.943% decrease in E a. Besides, Ultrasonic pretreatment significantly increased SPP hydrolysate's surface hydrophobicity, thermal stability, crystallinity, and antioxidant activities (DPPH radical scavenging activity, Fe2+ chelation ability, and reducing power). This study indicated that tri-frequency ultrasonic pretreatment could be an efficient approach to enhancing the enzymolysis and improving the functional properties of SPP. Therefore, tri-frequency ultrasound technology can be applied industrially to enhance enzyme reaction process.

A potential recyclable catalyst: In situ growth of bimetallic Cu-Ag nanoalloy on the magnetic SiO2/Fe3O4-SiO2-NH2 nanocomposite support using a green approach

In this study, bimetallic Cu-Ag alloy nanoparticles (NPs) are anchored on the surface of magnetic functional SiO2/Fe3O4-SiO2-NH2 nanocomposite support using glucose as a green reducing agent. SiO2/Fe3O4-SiO2-NH2 nanocomposite support is prepared in one-pot via simultaneous co-precipitation of iron salts and alkaline hydrolysis-condensation reaction of tetraethyl orthosilicate (TEOS) in presence of SiO2 sphere. Hexamethylene diamine (HMDA) and cetyltrimethylammonium bromide (CTAB) are used as functional agent and structure directing agent, respectively. Finally, Cu-Ag NPs are formed on the functional nanocomposite support via in-situ green reduction protocol to obtain SiO2/Fe3O4-SiO2-NH2/Cu-Ag nanocatalyst. A comparative study of catalytic reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) showed that calcined SiO2/Fe3O4-SiO2-NH2/Cu-Ag nanocatalyst possessed higher reduction kinetics compared to corresponding non-calcined nanocatalyst. Similar enhancement in catalytic property for unsupported bimetallic Cu-Ag NPs is noticed after calcination. The incorporation of magnetic Fe3O4 in the SiO2/SiO2-NH2 support material also considerably enhanced the catalytic property of the nanocatalyst. The reduction reaction favorably followed pseudo-first-order kinetic rate model and the rate constants of non-calcined and calcined SiO2/Fe3O4-SiO2-NH2/Cu-Ag nanocatalysts are 0.0517 and 0.0998 min−1, respectively. The magnetically separable non-calcined SiO2/Fe3O4-SiO2-NH2/Cu-Ag nanocatalyst is recyclable up to five cycles with fairly acceptable conversion.

Odour impact assessment using kinetics and optimization: case studies on removal of multiple volatile organo-sulphur compounds from sewage wastewater using porous functional materials.

Expanding industries and booming population have led to the increase in the installation of wastewater and sewer systems, even in close proximity to residential areas. Emissions from these installations particularly volatile organo-sulphur compounds (VOSCs) such as methyl mercaptan (CH3SH), ethyl mercaptan (C2H5SH), dimethyl sulphide (CH3SCH3) and carbon disulphide (CS2) are a nuisance to people even when present in small concentration. Strategies for removal involve addition of chemicals or other chemical processes which are generally expensive. Biofilters, on the other hand, consume large amount of energy and wash waters. Hence keeping commercialization in mind, it is important to develop a strategy which would be cost-effective and at the same time be effective to remove most of the odorous compounds present in these systems. In the present research work, granular activated carbons (GAC) are functionalized with alkali solution to improve the adsorption capacity. Liquid phase batch adsorption is performed with GAC and various functionalized activated carbons (FACs) with the help of raw sewage water from a local sewage water treatment plant. Concentration of odour was evaluated by two methods-olfactometry-based analysis for sensory measurement and GCMS-based analysis for analytical estimation of a specific odorous compound. The adsorption capacities of the functionalized GACs are higher primarily because of complex formation at the surface of modified GACs. Pseudo-second-order kinetic model agreed well with experimental results with the rate constant being 0.0191mg/l min and 0.0153mg/l min for methyl and ethyl mercaptan adsorption onto FAC-NH3. Boyd's film diffusion along with rate kinetic model supported that chemical adsorption forms the rate-limiting step. Response surface methodology (RSM) was used to optimize the removal of VOSCs with respect to different process parameters like adsorbent amount and time. The olfactometry removal of overall odour was also optimized taking 6 factors in the Box Behnken design. Variance of analysis results indicated that all the models displayed considerable goodness of fit with R2 values close to 1. Methyl mercaptan turned out to be the highest contributor to the overall odour as confirmed both from experimental and optimization study. The optimized olfactometry odour removal (77.4%) along with CH3SH removal (80.34%), C2H5SH removal (59.16%), CH3SCH3 removal (63.21%) and CS2 removal (71.95%) was found at optimum process conditions, with amount of adsorbent of 10.29g, adsorption time of 2.92h. This result indicates that methyl mercaptan (CH3SH) is the highest odour contributing component out of the studied VOSCs. The results show promising potential for the use of activated carbon as an adsorbent for removal of odorous compounds from STPs.

A facile synthesis of ternary hybrid nanocomposite of WS2/ZnO/PPy: An efficient photocatalyst for the degradation of chromium hexavalent

In this study novel and promising ternary hybrid nanocomposite of tungsten disulphide (WS2), zinc oxide (ZnO) and polypyrrole (PPy) has been synthesized for the efficacious photocatalytic reduction of hexavalent chromium (Cr(VI)). This ternary hybrid nanocomposite was prepared using the hydrothermal and in situ oxidative polymerization method. The crystal structures, physicochemical and optical features of the prepared nanocomposite were examined using various characterization techniques such as XRD, FTIR, and UV–Vis spectroscopy. The synthesized nanocomposite contains the morphologies of pristine samples such as nanosheets, nanorods and nanoparticles of WS2, ZnO and PPy, respectively as demonstrated from FESEM images. The adsorption and photocatalytic degradation studies were performed as a function of concentrations of Cr (VI). The synthesized nanocomposite shows enhanced degradation efficiency (81.82%–94.66%) from pristine samples (1.81–4.85% for WS2, 29.09–36.36% for ZnO and 45.55–48.94% for PPy) towards 10 mg/L concentration of Cr(VI) under dark and light conditions, respectively. This enhanced degradation efficiency was attributed to the large surface area, lower recombination rate for photogenerated species, superior absorption for light and generation of free radicals under dark and light conditions as explained by TCSPC decay, tauc's plot (2.28 eV) and EPR measurements, respectively. EPR and scavenger study both supports for the formation of free radicals (•O2−) and (.OH) in light and dark both conditions. The value of g-factor comes out to be 2.01 from EPR study. The kinetic study illustrates that the photocatalytic degradation of Cr(VI) by the prepared ternary nanocomposite followed pseudo-second-order rate kinetics model and Langmuir adsorption isotherm. These models proposed that the removal of Cr(VI) was take place through both physisorption and chemisorption processes. The degradation mechanism was analyzed with the help of Mott-Schottky/scavenger studies, and revealed that the superoxide radicals (•O2−) were the primary active species. The reusability experiment demonstrates that the prepared nanocomposite can be reused up to 5 times with almost the same efficiency in all cycles and hence, can be considered as a promising candidate for wastewater treatment.