A new liquid membrane diffusion model for characterizing the adsorption kinetics of europium by using a continuous measurement of adsorption platform

To explore the kinetic adsorption under continuous and nonequilibrium states, an integration of continuous measurement and adsorption platform kinetics method was proposed, which was initially called the ICM-AP kinetics method, and a corresponding kinetic adsorption experimental method was developed. Adsorption experiments of europium(Eu) on Ca-bentonite,Na-bentonite, and the D231 cation exchange resin were performed using the ICM-AP kinetics method and continuous measurements. Because the kinetic experimental results observed in this study were different from those of traditional batch adsorption data, pseudo-first-order or pseudo-second-order kinetic models were unsuitable for fitting the experimental data.Hence, a liquid membrane diffusion(LMD) model was developed based on the assumption of simultaneous adsorption/desorption to discuss the mechanism of kinetic adsorption. The kinetic adsorption mechanism was also studied by using XPS.The results indicated that the proposed adsorption model can fit the experimental data more suitably, and the adsorption/desorption behaviors of Eu on bentonite and the D231 resin were simultaneously observed, suggesting that the adsorption kinetics of Eu(Ⅲ) was mainly dominated by hydrated Eu(Ⅲ) ions on the liquid membrane.

Adsorption mechanisms of PFOA onto activated carbon anchored with quaternary ammonium/epoxide-forming compounds: A combination of experiment and model studies

When wood-based activated carbon was tailored with quaternary ammonium/epoxide(QAE) forming compounds(QAE-AC), this tailoring dramatically improved the carbon's effectiveness for removing perfluorooctanoic acid(PFOA) from groundwater. With favorable tailoring, QAE-AC removed PFOA from groundwater for 118,000 bed volumes before halfbreakthrough in rapid small scale column tests, while the influent PFOA concentration was 200 ng/L. The tailoring involved pre-dosing QAE at an array of proportions onto this carbon, and then monitoring bed life for PFOA removal. When pre-dosing with 1 mL QAE, this PFOA bed life reached an interim peak, whereas bed life was less following 3 mL QAE pre-dosing, then PFOA bed life exhibited a steady rise for yet subsequently higher QAE pre-dosing levels. Large-scale atomistic modelling was used herein to provide new insight into the mechanism of PFOA removal by QAE-AC. Based on experimental results and modelling, the authors perceived that the QAE's epoxide functionalities cross-linked with phenolics that were present along the activated carbon's graphene edge sites, in a manner that created mesopores within macroporous regions or created micropores within mesopores regions. Also, the QAE could react with hydroxyls outside of these pore, including the hydroxyls of both graphene edge sites and other QAE molecules. This latter reaction formed new pore-like structures that were external to the activated carbon grains. Adsorption of PFOA could occur via either charge balance between negatively charged PFOA with positively charged QAE, or by van der Waals forces between PFOA's fluoro-carbon tail and the graphene or QAE carbon surfaces.

Flotation and adsorption of novel Gemini decyl-bishydroxamic acid on bastnaesite:Experiments and density functional theory calculations

Rare earth element is an important strategic metal,but the supply of high purity rare earth ores is growing slowly,which is in sharp contradiction with the rapidly growing demand.Froth flotation has been confirmed to be an effective method to separate bastnaesite from its gangue minerls.However,the traditional collectors are facing serious problems in flotation separation of minerals,requiring the addition of excess depressant and regulator in the flotation process.Herein,we proposed and synthesized novel Gemini hydroxamic acids Octyl-bishydroxamic acid(OTBHA),Decyl-bishydroxamic acid(DCBHA)and Dodecyl-bishydroxamic acid(DDBHA)as the collectors in bastnaesite-barite flotation system.The effect of different carbon chain lengths on the molecular properties were explored by density functional theory(DFT)calculations.DCBHA possessed a stronger reactivity compared with OCBHA and DDBHA.The flotation results verified the consistency of the computational calculation about the performance prediction of Gemini hydroxamic acids.Compared with OCBHA and DDBHA,DCBHA displayed superior collecting affinity toward bastnaesite,and did not float barite.Zeta potential results showed that the presence of DCBHA increased the potential of bastnaesite,while it had almost no effect on barite,indicating DCBHA had a stronger affinity for bastnaesite.Then,Fourier transform infrared(FTIR)and X-ray photoelectron spectroscopy(XPS)analyses indicated that the adsorption mechanism was due to two hydroxamate groups of DCBHA co-anchored on bastnaesite surface by forming five-membered hydroxamic―(O―O)―Ce complexes.In addition,atomic force microscopy(AFM)clearly observed that DCBHA uniformly aggregated on bastnaesite surface,which increased surface contact angle and improved the hydrophobicity of bastnaesite.

Biomass Carbon Improves the Adsorption Performance of Gangue-Based Ceramsites:Adsorption Kinetics and Mechanism Analysis

The large accumulation of coal gangue,a common industrial solid waste,causes severe environmental problems,and green development strategies are required to transform this waste into high-value-added products.In this study,low-cost ceramsites adsorbents were prepared from waste gangue,silt coal,and peanut shells and applied to remove the organic dye methylene blue from wastewater.We investigated the microstructure of ceramsites and the effects of the sintering atmosphere,sintering temperature,and solution pH on their adsorption performance.The ceramsites sintered at 800℃under a nitrogen atmosphere exhibited the largest three-dimensional-interconnected hierarchical porous structure among the prepared ceramsites;further,it exhibited the highest methylene blue adsorption performance,with an adsorption capacity of 0.954 mg·g^(−1),adsorption efficiency of over 95%,and adsorption equilibrium time of 1 h at a solution pH of 9.The removal efficiency remained greater than 75%after five adsorption cycles.The adsorption kinetics data were analyzed using various models,including the pseudosecond-order kinetic model and Langmuir equation,and the adsorption was attributed to electrostatic interactions between the dyes and ceramsites,n-interactions,and hydrogen bonds.The prepared coal gangue ceramsites exhibited excellent adsorption capacities,removal rates,and cyclic stabilities,demonstrating their promising application prospects for the comprehensive utilization of solid waste and for wastewater treatment.

Highly Efficient Adsorption of Copper Ions by a PVP-Reduced Graphene Oxide Based On a New Adsorptions Mechanism

Polyvinylpyrrolidone-reduced graphene oxide was prepared by modified hummers method and was used as adsorbent for removing Cu ions from wastewater. The effects of contact time and ions concentration on adsorption capacity were examined. The maximum adsorption capacity of 1689 mg/g was observed at an initial p H value of 3.5 after agitating for 10 min. It was demonstrated that polyvinylpyrrolidone-reduced graphene oxide had a huge adsorption capacity for Cu ions, which was 10 times higher than maximal value reported in previous works. The adsorption mechanism was also discussed by density functional theory. It demonstrates that Cu ions are attracted to surface of reduced graphene oxide by C atoms in reduced graphene oxide modified by polyvinylpyrrolidone through physisorption processes, which may be responsible for the higher adsorption capacity. Our results suggest that polyvinylpyrrolidone-reduced graphene oxide is an effective adsorbent for removing Cu ions in wastewater. It also provides a new way to improve the adsorption capacity of reduced graphene oxide for dealing with the heavy metal ion in wastewater.

Preparation of Clay/Biochar Composite Adsorption Particle and Performance for Ammonia Nitrogen Removal from Aqueous Solution

This study aimed to present a novel clay/biochar composite adsorption particle, which made from abandoned reed straw and clay to remove ammonia nitrogen(NH4^+-N) from micro-contaminated water. The removal performance of NH4^+-N by composite adsorption particle was monitored under different raw material proportions and initial NH4^+-N concentration. Besides, adsorption kinetics and adsorption isotherms were investigated to reveal the adsorption mechanisms. The results showed that NH4^+-N was effectively removed under optimal proportion of biochar, foaming agent and crosslinker with 20%, 3%, and 3%, respectively. The optimal contact time was 150 min and the best removal efficiency was 88.6% at initial NH4^+-N concentration of 20 mg L^-1. The adsorption performance was well described by the second order kinetic model and Freundlich model. The novel clay/biochar composite adsorption particle in this study demonstrated a high potential for NH4^+-N removal from surface water.

The adsorption properties of NaY zeolite for separation of ethylene glycol and 1,2-butanediol: Experiment and molecular modelling

The separation of ethylene glycol(EG)and 1,2-butanediol(1,2-BDO)azeotrope in the synthesis process of EG via coal and biomass is becoming of increasing commercial and environmental importance.Selective adsorption is deemed as the most promising methods because of energy saving and environment favorable.In this paper,NaY zeolite was used to separate 1,2-BDO from EG,and its adsorption properties was then investigated.The isotherms of EG and 1,2-BDO in vapor and liquid phases from 298 to 328 K indicated that they fitted Langmuir model quite well,and the NaY zeolite absorbent favored EG more than 1,2-BDO.The Grand Canonical Monte Carlo(GCMC)and molecular dynamics(MD)simulation techniques were conducted to investigate the competition adsorption and diffusion characteristics in different adsorption regions.It was observed that EG and 1,2-BDO molecules all have the most probable locations of the center of the 12-membered ring near the Na cations.The diffusivities of EG are lower than those of 1,2-BDO at the same adsorption concentration.At last,the breakthrough curves of the binary mixture regressed from the empirical Dose–Response model in fixed-bed column showed that the adsorption selectivity of EG could reach to as high as 2.43,verified that the NaY zeolite could effectively separate EG from 1,2-BDO.This work is also helpful for further separation of other dihydric alcohol mixtures from coal and biomass fermentation.

Preparation of Fe3O4-octadecyltrichlorosilane for Removal of Methyl Orange and Methylene Blue:Influence of p H and Ionic Strength on Competitive Adsorption

Fe_3O_4-octadecyltrichlorosilane(Fe_3O_4-OTS)was synthesized and used to remove dyes in a competitive system.Fe_3O_4-OTS was prepared by slow hydrolysis of OTS in cyclohexane on the surface of Fe_3O_4obtained through coprecipitation method.Scanning electron microscope(SEM),energy dispersive spectrometer(EDS),and contact angle analyzer(CA)were used to analyze the properties of Fe_3O_4-OTS.Methyl orange(MO)and methylene blue(MB)were selected as model molecules to study the influence mechanism of p H and ionic strength on competitive adsorption.The results of EDS and CA indicated that Fe_3O_4 was modified successfully with OTS on the surface.Silicon appeared and carbon content increased obviously on the surface of adsorbent.Contact angle of adsorbent increased from 0~o to 107~o after being modified by OTS.Fe_3O_4-OTS showed good separation for MO and MB in competitive system,which has potential to separate dyes in sewage.Separation factor(β~O_B)changed from 18.724 to 0.017,when p H changed from 7 to 12,revealing that MO and MB could be separated almost thoroughly by Fe_3O_4-OTS.p H could change the surface charge of Fe_3O_4-OTS and structure of dyes,and thus change the interactions of competitive system indirectly.Even though hydrophobic interaction was enhanced,ionic strength reduced the difference of electrostatic interaction between dyes and Fe_3O_4-OTS.So it is unfavorable to separate dyes with opposite charges when ionic strength increases.These findings may provide theoretical guidances to separate two-component dye pollutants.

Facile synthesis of zinc-based organic framework for aqueous Hg (Ⅱ) removal: Adsorption performance and mechanism

Mercury(Hg)ions can lead to a serious impact on the environment;therefore,it was necessary to find an effective method for absorbing these toxic Hg ions.Here,the adsorbent(Zn-AHMT)was synthesized from zinc nitrate and 4-amino 3-hydrazine-5 mercapto-1,2,4-triazole(AHMT)by one-step method and,characterized the microstruc-ture and absorption performance by fourier transform infrared spectroscopy(FTIR),field emission scanning electron microscopy(FESEM),X-ray diffraction(XRD),Brunauer-Emmett Teller(BET),Thermal Gravimetric Analyzer(TGA)and X-ray photoelectron spectroscopy(XPS).Through a plethora of measurements,we found that the maximum adsorption capacity was 802.8 mg/g when the optimal pH of Zn-AHMT was 3.0.The isothermal and kinetic experiments confirm that the reaction process of Zn-AHMT was chemisorption,while the adsorption process conforms to the Hill model and pseudo second order kinetic model.Thermodynamic experiments showed that the adsorption process was spontaneous and exothermic.Selective experiments were performed in the simulated wastewater containing Mn,Mg,Cr,Al,Co,Ni,Hg ions.Our results showed that the Zn-AHMT has a stronger affinity for Hg ions.The removal rate of Zn-AHMT remained above 98%,indicating that the Zn-AHMT had a good stability validated by three adsorption-desorption repeatable tests.According to the XPS results,the adsorption reaction of Zn-AHMT was mainly attributed to the chelation and ion exchange.This was further explained by both density functional theory(DFT)calculation and frontier molecular orbital theory.We therefore propose the adsorption mechanism of Zn-AHMT.The adsorption reaction facilitates via the synergistic action of S and N atoms.Moreover,the bonding between the adsorbent and the N atom has been proved to be more stable.Our study demonstrated that Zn-AHMT had a promising application prospect in mercury removal.

Trimethylamine Adsorption Mechanism on Activated Carbon and Removal in Water and Oyster Proteolytic Solution

In this study,seven coal-based activated carbons(ACs)were adopted to remove trimethylamine(TMA)in an aqueous solution as environmentally friendly and harmless adsorbents.The results showed that columnar AC(CAC)had a clear scale and honeycomb structures with few fragments and micropores,contributing to superior TMA removal capacity compared to granular AC(GAC)(71.67%for 6.0 mm CAC and 69.92%for 40–60 mesh GAC).In addition,the process of adsorption was accompanied by desorption,and the recommended absorbed time was 120–180 min.The short time to achieve equilibrium indicated that adsorption was kinetically controlled,and pseudo-second-order kinetics was more appropriate than pseudo-first-order kinetics in explaining the adsorption mechanism in both water and oyster enzymatic hydrolysate.The intraparticle diffusion model presented that the adsorption processes could be divided into three steps for GAC and two steps for CAC.The adsorption processes were consistent with the Freundlich model,indicating the existence of physisorption and chemisorption as multilayer adsorption.The results indicated that AC,especially CAC,has great potential for TMA elimination in aquatic product processing.

Simulation of methane adsorption in diverse organic pores in shale reservoirs with multi-period geological evolution

In shale reservoirs,the organic pores with various structures formed during the thermal evolution of organic matter are the main storage site for adsorbed methane.However,in the process of thermal evolution,the adsorption characteristics of methane in multi type and multi-scale organic matter pores have not been sufficiently studied.In this study,the molecular simulation method was used to study the adsorption characteristics of methane based on the geological conditions of Longmaxi Formation shale reservoir in Sichuan Basin,China.The results show that the characteristics of pore structure will affect the methane adsorption characteristics.The adsorption capacity of slit-pores for methane is much higher than that of cylindrical pores.The groove space inside the pore will change the density distribution of methane molecules in the pore,greatly improve the adsorption capacity of the pore,and increase the pressure sensitivity of the adsorption process.Although the variation of methane adsorption characteristics of different shapes is not consistent with pore size,all pores have the strongest methane adsorption capacity when the pore size is about 2 nm.In addition,the changes of temperature and pressure during the thermal evolution are also important factors to control the methane adsorption characteristics.The pore adsorption capacity first increases and then decreases with the increase of pressure,and increases with the increase of temperature.In the early stage of thermal evolution,pore adsorption capacity is strong and pressure sensitivity is weak;while in the late stage,it is on the contrary.

Stellerite-seeded facile synthesis of zeolite X with excellent aqueous Cd^(2+)and Ni^(2+)adsorption performance

Zeolite X was synthesized by a two-step hydrothermal method using natural stellerite zeolite as the silicon seed,and its adsorption performance for Cd^(2+)and Ni^(2+)ions was experimentally and comprehensively investigated.The effects of p H,zeolite X dosage,contact time,and temperature on adsorption performance for Cd^(2+)and Ni^(2+)ions over were studied.The adsorption process was endothermic and spontaneous,and followed the pseudo-second-order kinetic and the Langmuir isotherm models.The maximum adsorption capacitiesfor Cd^(2+)and Ni^(2+)ions at 298 K were 173.553 and 75.897 mg.g-1,respectively.Ion exchange and precipitation were the principal mechanisms for the removal of Cd^(2+)ions from aqueous solutions by zeolite X,followed by electrostatic adsorption.Ion exchange was the principal mechanisms for the removal of Ni^(2+)ions from aqueous solutions by zeolite X,followed by electrostatic adsorption and precipitation.The zeolite X converted from stellerite zeolite has a low n(Si/Al),abundant hydroxyl groups,and high crystallinity and purity,imparting a good adsorption performance for Cd^(2+)and Ni^(2+)ions.This study suggests that zeolite X converted from stellerite zeolite could be a useful environmentally-friendly and effective tool for the removal of Cd^(2+)and Ni^(2+)ions from aqueous solutions.

Mechanism transformation of cyclohexene-thiophene competitive adsorption in FAU zeolite

Competition of hydrocarbon compounds with sulfides in gasoline has caused a not very high selectivity of sulfides in adsorption desulfurization so far,resulting in a reduction of catalyst lifetime as well as more sulfur oxide emissions.Tostudy the whole competitive process changing with the increase of the loading,the dynamic competition adsorption mechanism of cyclohexene and thiophene in siliceous faujasite(FAU)zeolite was analyzed by the Monte Carlo simulation.The results showed that with the increase of the loading,thiophene and cyclohexene had different performances before and after the inflection point of 40 molecule/UC.The adsorbates were distributed ideally at optimal sites during the stage that occurred before the inflection point,which is called the“optimal-displacement adsorption”stage.When approaching the inflection point,the competition became apparent and the displacement appeared accordingly,some thiophene molecules at S sites(refers to the sites inside the supercages)were displaced by cyclohexene.After the inflection point,the concentration of adsorbates at W sites(refers to the 12-membered ring connecting the supercages)was significantly reduced,whereas the adsorbates at S sites got more concentrated.The stage some cyclohexene molecules displaced by thiophene and inserted into the center of the supercage can be named as the“insertion-displacement adsorption”stage,and both the adsorption behavior and the competitive relationship became localized when the adsorption amount became saturated.This shift in the competitive adsorption mechanism was due to the sharp increase of interaction energy between the adsorbates.Besides,the increase in temperature and ratio of Si/Al will allow the adsorbates,especially thiophene molecules to occupy more adsorption sites,and it is beneficial to improve the desulfurization selectivity.

Polysaccharides-based pyrite depressants for green flotation separation:An overview

Froth flotation is an essential processing technique for upgrading low-grade ores.Flotation separation would not be efficient without chemical surfactants(collectors,depressants,frothers,etc.).Depressants play a critical role in the selective separation of minerals in that they deactivate unfavorable mineral surfaces and hinder them from floating into the flotation concentration zone.Pyrite is the most common and challenging sulfide gangue,and its conventional depressants could be highly harmful to nature and humans.Therefore,using available,affordable,eco-friendly polymers to assist or replace hazardous reagents is mandatory for a green transition.Polysaccharide-based(starch,dextrin,carboxymethyl cellulose,guar gum,etc.)polymers are one of the most used biodegradable depressant groups for pyrite depression.Despite the satisfactory flotation results obtained using these eco-friendly depressants,several gaps still need to be addressed,specifically in investigating surface interactions,adsorption mechanisms,and parameters affecting their depression performance.As a unique approach,this review comprehensively discussed previously conducted studies on pyrite depression with polysaccharide-based reagents.Additionally,practical suggestions have been provided for future assessments and developments of polysaccharide-based depressants,which pave the way to green flotation.This robust review also explored the depression efficiency and various adsorption aspects of naturally derived depressants on the pyrite surface to create a possible universal trend for each biodegradable depressant derivative.

Efficient decolorization of dye-containing wastewater using mycelial pellets formed of marine-derived Aspergillus niger

In order to improve the efficient decolorization of dye-containing water by biosorbent and understand the biosorption mechanism, the self-immobilization mycelial pellets were prepared using a marine-derived fungus Aspergillus niger ZJUBE-1, and an azo dye, Congo red was chosen as a model dye to investigate batch decolorization efficiency by pellets. The pellets as biosorbent showed strong salt and acid tolerance in biosorption process. The results for dye adsorption showed that the biosorption process fitted well with models of pseudo-second-order kinetic and Langmuir isotherm, with a maximum adsorption capacity of 263.2 mg·g^(-1) mycelium. During 6 batches of continuous decolorization operation, the mycelial pellets could possess efficient decolorization abilities(>98.5%).The appearance of new peak in the UV–Vis spectral result indicated that the decolorization process may also contain biodegradation. The mechanism studies showed that efficient biosorption ability of pellets only relies on the active zone on the surface of the pellet, which can be enhanced by nutrition supplement or be shifted outward by a reculture process.

Removal of Pb(Ⅱ) from aqueous solution by magnetic humic acid/chitosan composites

A novel adsorbent named magnetic humic acid/chitosan composite(M-HA/Cs) was synthesized by decorating humic acid/chitosan composites with Fe_3O_4 nanoparticles. The adsorption capacity of M-HA/Cs was 1.5 times that of MCs. The effects of solution p H, initial concentration of Pb(Ⅱ) ions and adsorption temperature on Pb(Ⅱ) removal were examined in a batch system and further optimized using Box-Behnken analysis. The recommended optimum conditions are initial Pb(Ⅱ) concentration of 139.90 mg/L, initial pH of 4.98, and temperature of 43.97 oC. The adsorption processes could be well described by pseudo-second-order and Elovich models. Isotherm studies reveal that the adsorption process follows Sips and Temkin models. The thermodynamic study indicats that the adsorption process is spontaneous and exothermic. The potential mechanism of Pb(Ⅱ) on M-HA/Cs at pH 5 may be surface electrostatic attraction, coordination and hydrogen bonding.

Remediation of Cu and As contaminated water and soil utilizing biochar supported layered double hydroxide:Mechanisms and soil environment altering

Preparing materials for simultaneous remediation of anionic and cationic heavy metals contamination has always been the focus of research. Herein a biochar supported FeMnMg layered double hydroxide(LDH) composites(LB) for simultaneous remediation of copper and arsenic contamination in water and soil has been assembled by a facile co-precipitation approach. Both adsorption isotherm and kinetics studies of heavy metals removal by LB were applied to look into the adsorption performance of adsorbents in water. Moreover, the adsorption mechanisms of Cu and As by LB were investigated, showing that Cu in aqueous solution was removed by the isomorphic substitution, precipitation and electrostatic adsorption while As was removed by complexation. In addition, the availability of Cu and As in the soil incubation experiments was reduced by 35.54%–63.00% and 8.39%–29.04%, respectively by using LB. Meanwhile, the addition of LB increased the activities of urease and sucrase by 93.78%–374.35% and 84.35%–520.04%, respectively, of which 1% of the dosage was the best. A phenomenon was found that the richness and structure of microbial community became vigorous within 1% dosage of LB, which indirectly enhanced the passivation and stabilization of heavy metals. These results indicated that the soil environment was significantly improved by LB. This research demonstrates that LB would be an imaginably forceful material for the remediation of anionic and cationic heavy metals in contaminated water and soil.

Adsorption of fluoride on clay minerals and their mechanisms using X-ray photoelectron spectroscopy

This research investigates the adsorptionmechanisms of fluoride(F)on four clay minerals(kaolinite,montmorillonite,chlorite,and illite)underdifferent F^(-)concentrations and reaction times by probingtheir fluoride superficial layer binding energies and elementcompositions using X-ray photoelectron spectroscopy(XPS).At high F^(-)concentrations(C_(0)=5-1000 mg·L^(-1)),the amount of F^(-)adsorbed(Q_(F)),amount of hydroxidereleased by clay minerals,solution F^(-)concentration,andthe pH increase with increasing C_(0).The increases areremarkable at C_(0)>50 mg·L^(-1).The QF increases significantlyby continuously modifying the pH level.At C_(0)<5-100 mg·L^(-1),clay minerals adsorb H+to protonatealuminum-bound surface-active hydroxyl sites in thesuperficial layers and induce F^(-)binding.As the C_(0)increases,F^(-),along with other cations,is adsorbed toform a quasi-cryolite structure.At C_(0)>100 mg·L^(-1),newminerals precipitate and the product depends on the criticalAl^(3+)concentration.At[Al^(3+)]>10^(-11.94)mol·L^(-1),cryoliteforms,while at[Al^(3+)]<10^(-11.94)mol·L^(-1),AlF_(3) is formed.At low C_(0)(0.3-1.5 mg·L^(-1)),proton transfer occurs,andthe F^(-)adsorption capabilities of the clay minerals increasewith time.

Guidelines for rational design of high-performance absorbents:A case study of zeolite adsorbents for emerging pollutants in water

Rational design is important to achieve high-performance sorbents used to remove the contaminants of emerging concern(CECs) from water.However, it is hard to propose effective design guidelines due to the lack of a clear understanding of the interaction mechanisms. By means of systematic quantum chemical computations, as a case study, we investigated the interactions between zeolite X/M^(n+)-zeolite X(Si/Al=1,M^(n+)=Cu^(2+) and Ni^(2+)) and three commonly used CECs(namely salicylic acid, carbamazepine and ciprofloxacin) in water to clarify the adsorption mechanisms. Our computations found that anionic salicylic acid cannot be adsorbed by neither zeolite X nor M^(n+)-zeolite X in neutral water due to the high electrostatic repulsion. In comparison, carbamazepine and ciprofloxacin have favorable binding energies with both zeolite X and M^(n+)-zeolite X, and their interactions with M^(n+)-zeolite X are stronger due to the joint effects of H-bond, metal complexation and electrostatic interaction. The adsorption loading of ciprofloxacin, which has a large molecular size, on M^(n+)-zeolite X is limited due to the steric hindrance. In general, steric hindrance, electrostatic interaction, H-bond and metal complexation are dominant factors for the examined systems in this study. Thus, for the design of high-performance absorbing materials, we should fully consider the molecular properties of pollutants(molecular size, surface electrostatic potential and atomic type, etc.), and properly enhance the favorable effects and avoid the unfavorable factors as much as possible under the guidance of the interaction mechanisms.

The Removal of Chromium(VI) from Aqueous Solution by Amine-Functionalized Zeolite: Kinetics, Thermodynamics, and Equilibrium Study

In this study, the removal of Cr(VI) from aqueous solution by modified zeolite with 3-aminopropyltriethoxysilane was investigated. The effect of various parameters such as pH, contact time, temperature, initial concentration of Cr(VI) ion, common cations, and anions on the adsorption of Cr(VI) was studied. The modified zeolite was characterized by following instrumental analysis of XRD, SEM/EDS, BET, and FT-IR. Based on calculated thermodynamic parameters values (ΔG0 < 0, ΔH0 > 0, and ΔS0 > 0) and kinetic properties of the adsorption of Cr(VI) by modified zeolite, it was concluded that the rate-limiting step of the process is a second-order chemical reaction. The results of the adsorption isotherm study confirmed that the adsorption follows the Langmuir isotherm model. The maximum adsorption capacity was 13.5 mg/g.