Theoretical studies of adsorption property on Ir_4/MgO and Ir_4/γ-Al_2O_3

The adsorption properties of atomic and molecular species on Ir4/MgO and Ir4/γ-Al2O3 have been systematically studied by means of planewave density functional theory（DFT）calculations using the periodic boundary conditions.The binding energies of these species were ordered as follows：H2O〈C2H4〈H〈OH〈S〈N〈O〈C.The adsorption energies of adatoms on Ir4/MgO were larger than those on Ir4/γ-Al2O3 except hydrogen atom,but were in reverse for the molecules calculated.In addition,the difference of adsorption energies on MgO and γ-Al2O3 supports has been elucidated by analyzing the electronic properties.A detailed investigation on state density clarifies the nature of the magnitude of adsorption energy.These calculated results are consistent well with the available experimental and theoretical results.

Synthesis and Adsorption Property of Dihydroxyl Azacrown Ether-Grafted Chitosan

A novel dihydroxyl azacrown ether chitosan was synthesized by reacting dihydroxyl azacrown ether with epoxy activated chitosan. The adsorption property of the azacrown ether chitosan for Pb2+, Cr3+, and Ag+, were determined. The experimental results showed that the dihydroxyl azacrown ether grafted chitosan has high adsorption capacity and high selectivity for some metal ions.

Preparation of activated carbons and their adsorption properties for greenhouse gases:CH_4 and CO_2

Three kinds of activated carbons were prepared using coconut-shells as carbon precursors and characterized by XRD, FT-IR and texture property test. The results indicate that the prepared activated carbons were mainly amorphous and only a few impurity groups were adsorbed on their surfaces. The texture property test reveals that the activated carbons displayed different texture properties, especially the micropore size distribution. The adsorption capacities of the activated carbons were investigated by adsorbing CH4, CO2, N2 and O2 at 25 ？C in the pressure range of 0-200 kPa. The results reveal that all the activated carbons had high CO2 adsorption capacity, one of which had the highest CO2 adsorption value of 2.55 mmol/g at 200 kPa. And the highest adsorption capacity for CH4 of the activated carbons can reach 1.93 mmol/g at 200 kPa. In the pressure range of 0-200 kPa, the adsorption capacities for N2 and O2 were increased linearly with the change of pressure and K-AC is an excellent adsorbent towards the adsorption separation of greenhouse gases.

Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters

This paper studies the small molybdenum clusters of Mon （n=2 8） and their adsorption of N2 molecule by using the density functional theory （DFT） with the generalized gradient approximation. The optimized structures of Mon clusters show the onset of a structural transition from a close-packed structure towards a body-centred cubic structure occurred at n = 7. An analysis of adsorption energies suggests that the Mo2 is of high inertness and Mo6 cluster is of high activity against the adsorption of N2. Calculated results indicate that the N2 molecule prefers end-on mode by forming a linear or quasi-linear structure Mo-N-N, and the adsorption of nitrogen on molybdenum clusters is molecular adsorption with slightly elongated N-N bond. The electron density of highest occupied molecular orbital and lowest unoccupied molecular orbital, and the partial density of states of representative cluster are also used to characterize the adsorption properties of N2 on the sized Mon clusters.

Comparable Studies of Adsorption and Magnetic Properties of Ferrite MnFe_2O_4 Nanoparticles,Porous Bulks and Nanowires

The spinel ferrites MnFe2O4 nanowires were synthesized by hydrothermal route,porous MnFe2O4 and nanoparticles morphologies were synthesized by sol-gel method with egg white.The structures,morphologies,magnetic properties and adsorption properties of these obtained ferrites with different morphologies were studied contrastively.Results show that the obtained samples exhibit ferromagnetic properties.This realizes convenient magnetic separation from solution when they are used in the treatment of organic dyes wastewater.However,the contrastive studies show that the saturation magnetizations（Ms） of MnFe2O4 with different morphologies are different and the Ms follows the order：Ms（porous）〈Ms（nanoparticles）〈Ms（nanowires）.In addition,the adsorptions of methylene blue（MB） onto these ferrites depend on ferrites＇ morphologies seriously.The adsorption rate of MB on the porous MnFe2O4 is much higher than those onto the other two samples because the porous structure can provide high efficient mass transport through the pores.

Influences of Soluble Salts on Adsorption Properties of Polycarboxylate Superplasticizers

Polycarboxylate（PC） superplasticizers with different chemical structures were synthesized through free radical co-polymerization reaction.A total organic carbon analyzer was used to investigate adsorption behaviors of PCs,and to evaluate influences of soluble salts on absorption properties of PCs.It is found that adsorption ratios of PCs on cement particles decrease greatly with the addition of Na2SO4;the adsorption ratio of ethers PC with Hydroxyethyl methacrylate（HEMA） group first increases then decreases with the addition of NaCl;the adsorption ratio of esters PC with short side chains first decreases then increases,while the adsorption ratio of ethers PC with HEMA group decreases with the addition of CaCl2;the adsorption ratio of esters PC with short side chains decreases with the addition of Ca（NO3）2;AlCl3 causes the decrease of the adsorption ratio of ethers PC with HEMA group.

Experimental and Theoretical Study of the Effect of Moisture on Methane Adsorption and Desorption by Activated Carbon at 273.5 K

Adsorption and desorption of methane by activated carbon （AC） at constant temperature and at various pressures were investigated. The effect of moisture was also studied. A volumetric method was used, up to 40 bar, at a temperature of 273.5 K. Results of a dry AC sample were compared with those obtained from a moist sample and two different ACs with different physical and surface properties were used. As expected, the results showed that the existence of moisture, trapped in the AC pores, could lead to a decrease in the amount of methane adsorbed and a decrease in the amount of methane delivered during desorption. To model the experimental results, a large variety of adsorption isotherms were used. The regressed parameters for the adsorption isotherms were obtained using the experimental data generated in the present study. The accuracy of the results obtained from the different adsorption isotherms was favorably compared.

Comparison and Analysis of Toluene Adsorption Properties of ZSM-5 Molecular Sieve Treated by Different Modification Methods: Adsorption Kinetic and Mechanism Studies

MFI molecular sieve with high specific surface area,adjustable pore size and low production cost have been recognized as an effective adsorbent for VOCs removal.In this paper,NaOH solution was used to etch ZSM-5 to increase specific surface area and micro-mesoporous content.Graphene oxide(GO)was loaded on ZSM-5 by ultrasonic-assisted heating immersion method,and largeπ-bond structure and oxygen-containing functional groups were added to ZSM-5 for improving the composite adsorption performance.In addition,the properties of OH-ZSM-5 and ZSM-5@GO composites for toluene adsorption under different factors were also studied.It was positively correlated with initial concentration and adsorbent mass,but was negatively correlated with temperature.Meanwhile,the results showed that the saturated adsorption capacity of OH-ZSM-5(107.3 mg/g)was 1.34 times higher than that of ZG-15%(80.2 mg/g).The pseudo-first-order and pseudo-second-order kinetic model can well describe the adsorption behavior of toluene on the OH-ZSM-5 and ZG-15%,respectively.The adsorption mechanism of OH-ZSM-5 was mainly pore-filled adsorption.However,the adsorption mechanisms of ZSM-5@GO composite were pore-filled adsorption,π-πinteraction,and H-bond interaction.This study will help to design a new strategy for enhancing the performance of traditional adsorbent ZSM-5 in VOCs removal.

Study of Dibenzothiophene Adsorption Over Carbon Nanotube Supported CoMo HDS Catalysts

Adsorption properties of dibenzothiophene (DBT) on a CNT (carbon nanotube) support as well as on CoMoS/CNT and CoMoO/CNT catalysts have been studied. Consecutive desorption of adsorbates was measured by TGA. The commonly used carriers AC (activated carbon), γ-Al_2O_3, and their supported catalysts (CoMoO/AC, CoMoS/AC, CoMoO/γ-Al_2O_3, CoMoS/γ-Al_2O_3)were also subjected to analysis for comparison. The acidic properties of the samples were characterized using the NH_3-TPD technique. Correlation between the adsorption of DBT and the acidic properties of the catalysts has been established. It was found that the Co-Mo catalysts in the sulfide state adsorbed much more DBT molecules than the corresponding Co-Mo catalysts in the oxide state. The CoMoS/CNT catalyst exhibited very high HDS activity and selectivity, as compared with the CoMoS/γ-Al)_2O_3 catalysts. Based on the BET data and the high hydrogenolysis/hydrogenation selectivity of the CoMoS/CNT, it was deduced that more than 90% of the DBT molecules adsorbed on the CoMoS/CNT with an end-on mode, and the surface of the CoMoS/CNT catalyst was almost fully covered with DBT molecules. Although the AC support had very high surface area and high loading ability, the AC supported CoMoS catalyst showed lower HDS activity, as compared with the CoMoS/γ-Al_2O_3 catalyst.

SYNTHESES AND ADSORPTION PROPERTIES OF POLYMER RESINS CONTAINING BENZIDINE AND ITS DERIVATIVES

Three chelating resins were prepared by reacting poly (beta-chloroethyl glycidyl ether) with benzidine, o-tolidine and o-dianisidine respectively, and their structures were confirmed by IR spectra and elementary analyses. The adsorption properties of the resins for Au(III), pd(II), Pt(IV), Hg(II), Cu(II), Pb(II) and Zn(II) were also investigated. The results show that the resin incorporating o-dianisidine exhibits high affinity for Au(III) within a broad range of hydrochloric acid, and selectively sorbs Au(III) in the coexistance of Cu(II), Zn(II) and Mg(II). Desorption of Au(III), Pd(II) and Pt(IV) sorbed proceeded quantitatively using 0.1 mol/l hydrochloric acid containing 2%-10% thiourea as desorbents.

The Competitive Adsorption Characteristics of Welan Gum and Superplasticizer in Cement Mortar

Welan gum has been widely used in oil cement and grouting materials for its excellent rheological properties and anti-bleeding,and most of all,being friendly to the environment.However,when welan gum was added,the fluidity of mortar decreased sharply,so it should be used together with a superplasticizer to enable good workability.With its powerful charge density in the molecular structure,the competitive adsorption between welan gum and other admixtures happened remarkably during the addition process.Consequently,we experimentally studied on the bleeding rate and rheological properties of cement slurry,fluidity and mechanical properties of mortar with welan gum mixed with superplasticizer,aiming at understanding the competitive adsorption phenomenon by application of welan gum mixed with superplasticizer.By measuring the hydration heat and zeta potential,the mechanism of interaction of welan gum with superplasticizer was deduced and explained.The results showed that it could ensure a good dispersion effect when welan gum is mixed with the two kinds of superplasticizer.Welan gum had little impact on the naphthalene superplasticizer,but did have a substantial influence on polycarboxylate.In practice,adding welan gum after PCE acted with cement for 2 min could effectively avoid the competitive adsorption and then achieve better performance.On this viewpoint for mortar with PCE,new delay release welan gum needs further research and development.

Sensitizing Mechanism and Adsorption Properties of Dye-sensitized TiO2 Thin Films

The dye-sensitized TiO2 complex films were prepared by the dye coat onto TiO2 surfaces, and the sensitizing mechanism and adsorption properties of the dye-sensitized TiO2 complex films were investigated. The influence of the application conditions of dye adsorbed on TiO2 films on the amount of dye adsorption was discussed. Experimental results show that the concentration, the temperature of dye solutions and the dipping time of TiO2 films in the dye solutions have a significant influence on the amount of dye adsorption. Cell test indicates that the conversion efficiency of light to electricity increases with the amount of dye adsorption.

Adsorption limitation investigation on olefins for Cu–BTC

To utilize Cu-benzene-1,3,5-tricarboxylate(Cu-BTC)adsorbed lubricant oils in the self-lubricating field,the adsorption properties of Cu-BTC on different 1-olefins must be clarified.In this work,1-hexene,1-octene,1-nonene,1-decene,1-undecene,and 1-dodecene were studied by the Monte Carlo method and experimentally.The adsorption limit of Cu-BTC for n-olefins was determined as 1-undecene by the adsorption isotherms.This suggested a limit for even straight-chain molecules to the adsorption of Cu-BTC.The maximum ratio of the olefin length of the largest pore diameter(L/D)of Cu-BTC was approximately 1.57.Furthermore,theoretical calculations(radial distribution function(RDF))and experiments(infrared(IR)spectra)confirmed the interaction of n-olefin adsorbates and the Cu-BTC framework occurred between the-CH=of olefins and the Cu and O atoms of the Cu-BTC framework.This work adds to the understanding and investigation of the adsorption of liquid lubricants using Cu-BTC as a metal-organic framework(MOF).

AA-stacked borophene–graphene bilayer as an anode material for alkali-metal ion batteries with a superhigh capacity

As the lightest two-dimensional material,monolayer borophene exhibits great potential as electrode materials,but it suffers from stability issues in the free-standing form.Here,the striped-borophene and graphene bilayer(sB/Gr)is found to be a high-performance anode material for rechargeable alkali-metal ion batteries.The first-principles results show that all the three alkali-metal atoms,Li,Na,and K,can be strongly adsorbed on sB/Gr with ultra-low diffusion barriers than that on pristine borophene/graphene,indicating good charge-discharge rates.Remarkably,high storage capacities are proposed for LIBs(1880 mA·h/g),NIBs(1648 mA·h/g),and KIBs(470 m A·h/g)with relatively small lattice change rate(<2.9%)in the process of alkali-metal atoms intercalations.These intriguing features of sB/Gr make it an excellent choice for batteries.

Analysis of the Properties and Anti-Seepage Mechanism of PBFC Slurry in Landfill

As the landfill leachate has strong pollution on the underground water,surface water and soil.This paper develops the formula of impervious slurry with low permeability,good durability,strong adsorption and retardant based on the bentonite which is modified by polyvinyl alcohol.Through the simulation experiment,the optimum formula of polyvinyl alcohol is 0.2%.Its osmotic coefficient for 28 days is 0.53×10^-8~1.86×10^-8 cm/s and compressive strength is 0.5~1.5 MPa as well.This paper study on the retardant rule of the consolidation of slurry against the pollution in the leachate by self-made percolation instrument.The experiment shows that the retardant rate of the consolidation against inorganic pollutants and organic pollutants is over 85% and the retardant rate against heavy metal ion such as Hg and Pb is above 99%.The slurry has the characteristics of low permeability,high retardant against pollution,good durability and plasticity,no chemical additives,no pollution,wide source of raw materials and good economy which determine it can be used to new landfill or existing landfill,building foundation pit and water conservancy project.

Adsorptive Properties of Dyes to Cellulosic Sheet and Discoloration of Dye Solution by UV-ray Irradiation

The adsorptive properties and selectivity of dyes and water molecules to cellulosic sheet, dependence of adsorptive properties of dyes on the concentration of dye solution, and discoloration of the dye solution due to the UV-ray irradiation were determined for 18 kinds of commercial dyes. The results are as follows： 1） the adsorptive properties of dyes to cellulose sheet differed greatly, but did not depend on the dye types such as acidic, basic and so on; 2） adsorptive properties of dyes to cellulosic sheet de- pended on the concentration of dye solution and were classified into 4 types： concentration-independent, increasing or decreasing with dye concentration, and having a maximum. This classification was irrelevant to the dye types; 3） the irradiation of UV-ray did not cause significant discoloration of dye solution itself, which suggested that wood components as well as dye molecules influence the discoloration of wood.

Influence of Calcination on the Physical Characteristics and Nitrogen Removal Performance of Clinoptilolites

The influences of roasting activation on the particle morphology, microscopic structure, and adsorption properties of natural clinoptilolites were investigated. The experimental results show that the optimal modified conditions include a calcination temperature at 400 ℃, a roasting time of 0.5 h, and furnace cooling. The ammonia nitrogen removal rate from analog renewable water of the modified clinoptilolites reached 72% in the optimized conditions, which is 12% higher than that of natural ones. Scanning electron microscopy analysis showed that the surface morphology changed, the micro-hole size increased, and the surface became smoother and more uniform after calcination. The single-point total adsorption average pore width increased from 7.74 nm to 10.64 nm.