Chemical modification of silicene

Silicene is a two-dimensional(2D) material, which is composed of a single layer of silicon atoms with sp2–sp3mixed hybridization. The sp2–sp3mixed hybridization renders silicene excellent reactive ability, facilitating the chemical modification of silicene. It has been demonstrated that chemical modification effectively enables the tuning of the properties of silicene. We now review all kinds of chemical modification methods for silicene, including hydrogenation, halogenation,organic surface modification, oxidation, doping and formation of 2D hybrids. The effects of these chemical modification methods on the geometrical, electronic, optical, and magnetic properties of silicene are discussed. The potential applications of chemically modified silicene in a variety of fields such as electronics, optoelectronics, and magnetoelectronics are introduced. We finally envision future work on the chemical modification of silicene for further advancing the development of silicene.

Study on Functional and Structure Properties of Soluble Dietary Fiber Modified by Extrusion-expansion Technology from Peanut Shells

[Objectives] This study was conducted to investigate the feasibility of using modified peanut dietary fiber as a functional food ingredient. [Methods]Using peanut shells as a test material,the process parameters of soluble dietary fiber( SDF) modified by extrusion and expansion were studied,and the functional and structural characteristics of SDF before and after modification were discussed. [Results] The optimum conditions were as follows: screw speed 200 rpm,temperature 130 ℃ and moisture content 20 %,and the SDF extraction yield was 22. 3%. The modified SDF showed BCmax values of( 378. 5 ± 5. 3),( 278. 3 ± 3. 2)and( 167. 2 ± 2. 5) μmol/g and BCmin of( 30. 4 ± 1. 3),( 63. 4 ± 3. 7) and( 71. 3 ± 4. 2) μmol/L,for Pb,As and Cu,respectively,indicating that the adsorption to the three heavy metals was enhanced. The modified SDF had a porous network like honeycomb and swelled structure. [Conclusions]Therefore,it is feasible to modify SDF by extrusion and expansion.

Multifunctional barium titanate ceramics via chemical modification tuning phase structure

Global environmental concerns on the toxicity of lead-based piezoelectrics impel the great mass fervor on investigations of lead-free alternatives.Barium titanate(BaTiO3,BT)ceramics,the first discovered perovskite ferroelectrics,were widely employed to fabricate dielectric capacitors from 1950s.Since a piezoelectric breakthrough was achieved via chemical modification,intensive researches have been performed embracing lead-free BT-based piezoelectrics and their extensional functionalities.In this review,we encompass the stateof-the-art progress on chemical modification tuning phase structure toward advanced electrical properties in BT-based ceramics.Generally,modulated regularity of cations substitution on phase transition is summarized and clarified.Then,we highlight the common methodologies of phase structure(phase boundary,relaxor phase,room-temperature phase transition,etc.)design for optimizing piezoelectricity,electrostrictive strain,electrocaloric,dielectric energy storage or permittivity performances,and cover the noticeable developments and relevant physical mechanisms.Finally,perspectives and challenges on future research issues are featured.This review proposes to exert the significant guidance and service for material design of BT-based and other lead-free perovskite materials with superior functionalities.

First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS

The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV. The density of states （DOS） and the partial density of states （PDOS） calculations show that the DOS near the Fermi level is mainly from the Cu-3d state. Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, elastic constants, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner.

First principles calculation of electronic structure, chemical bonding and elastic properties of ultra-incompressible Re_2P

The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P （orthorhombic phase） were investigated by density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the orthorhombic structure phase Re2P is metallic material. The density of state （DOS） and the partial density of state （PDOS） calculations show that the DOS near the Fermi level is mainly from the Re-5d state. Population analysis suggests that the chemical bonding in Re2P has predominantly covalent character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, and elastic constants Cij, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that the Co2P-type structure phase Re2P is mechanically stable and behaves in a brittle manner.

Surface chemical properties and pore structure of the activated coke and their effects on the denitrification activity of selective catalytic reduction

In order to study the mechanism of selective catalytic reduction of activated coke to remove NO in low-temperature flue gas and provide some theoretical basis for the development of related technologies.The pore sizedistribution and BET specific surface area of AC were obtain by data analyzing of N2 adsorption/desorption isotherm at -196 ℃ and carbon matrix and surface chemistry of virgin activated coke samples were characterized by acid-base titration and XPS.The process of selective catalytic reduction of activated coke (AC) samples with NH3 as reducing agent was studied in a fixed bed reactor at 150 ℃.The result shows that pore size distribution or BET specific surface of activated cokes have not correlation with denitrification activity for SCR.The NO reduction activities of the activated cokes are apparent to increase with their surface oxygen element content and total amount of acidic sites.Obviously there is good linear relationship between the NH3 adsorption capacity and activity for SCR with linear correlation coefficient 0.943.It has been presented that adsorption of NH3 on acidic functional groups in the edge of large polycyclic aromatic ring of activated coke is key rate controlling step in the SCR heterogeneous catalytic reaction.

Influence of Bath Temperature, Deposition Time and S/Cd Ratio on the Structure, Surface Morphology, Chemical Composition and Optical Properties of CdS Thin Films Elaborated by Chemical Bath Deposition

Cadmium sulphide (CdS) thin films were deposited on glass substrates by the chemical bath deposition (CBD) method, using anhydrous cadmium chloride (CdCl2) and thiourea (CS(NH2)2) as sources of cadmium and sulphur ions respectively. The influence of bath temperature (Tb), deposition time (td) aSnd [S]/[Cd] ratio in the solution on the structural, morphological, chemical composition and optical properties of these films were investigated. XRD studies revealed that all the deposited films were polycrystalline with hexagonal structure and exhibited (002) preferential orientation. The films deposited under optimum conditions (Tb = 75?C, td = 60 min and [S]/[Cd] ratio = 2.5) were relatively well crystallized. These films showed large final thickness and their surface morphologies were composed of small grains with an approximate size of 20 to 30 nm and grains grouped together to form large clusters. EDAX analysis revealed that these films were nonstoichiometric with a slight sulphur deficiency. These films exhibited also a transmittance value about 80% in the visible and infra red range.

ON STRUCTURES,PROPERTIES AND CHEMICAL BOND OF Te-Se-I GLASS AND OF ADDING As,Ge ELEMENTS ONE

Te-Se glass and adding As,Ge elements to it are studied with Selt-Consistent-Field Discrete Variatioal X(a) (SEF-DV-X(a)), one of the molecule orbital calculating methods in quantum chemistry. The chemical bonding is used to discuss the relations between structures and properties with the varations of compositions of the glasses. The calculated results show that the strength of covalent and ionic bonds are both in the order of Ge-Se > As-Se > Te-Se, which is consistent with the experimental result of the glass-transition temperature (T-g) of the corresponding grasses. The Te-I bond in which I atom is one-coordinate is stronger than that in which I atom is two-coordinate, As-I and As-As bonds are both stronger than the two types of Te-I bonds. The waek Te-I bonds have been replaced by the stronger As-I and As-As bonds, which is just the reason why As addition in TeX glasses can obviously improve the thermal and chemical properties.

Quantum Chemical Calculation on the Structures and Electronic Properties of Phosphonate Ester as Rare Earth Extractants

Molecular mechanics, molecular dynamics and semi empirical quantum chemical method have been used to study the geometric and electronic structures of six phosphonate ester as rare earth extractants. The results show that the phosphorus atom exhibits sp 3 hybridization. The structures of the extractants are determined by the repulsion of the hydrocarbon groups. In the extractants that have two 2 ethyl hexyl groups, one 2 ethyl hexyl extends straight, and the other extends twistily. When the number of oxygen atom decreases, the negative charge of the phosphoryl oxygen atom increases, but the negative charge of oxygen atom and the positive charge of hydrogen of the hydroxyl group decreases, and the energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital(LUMO) increase. The energies of the occupied frontier orbitals are close to each other.

First principles calculation on electronic structure,chemical bonding,elastic and optical properties of novel tungsten triboride

The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that the hP24 phase WB3 is metallic material.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states.Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics.Basic physical properties,such as lattice constant,bulk modulus,shear modulus and elastic constants Cij were calculated.The elastic modulus E and Poisson ratio υ were also predicted.The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner.Detailed analysis of all optical functions reveals that WB3 is a better dielectric material,and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.

ISOLATION, PROPERTIES AND CHEMICAL STRUCTURE OF A GLUCAN FROM GLYCYRRHIZIA URALENSIS FISCH

A new polysaccharide,GBW was obtained homogeneous as determined by HPLC from the roots of Glycyrrhizia uralensis Fisch. The molecular weight was estimated to be 4000. The component sugar was identified as glucose only. The specific rotation [α]^(28)_D (C=0.1,H_2O) was +1200. The α-configuration was established by IR and ^(13)C NMR. Methylation analysis, periodate oxidation, Smith degradation, partial hydrolysis, KI-I_2 reaction and ^(13)C NMR showed that GBW is a new (1→4)linked linear α-D-glucan. The structure is shown as 1.

Electronic Structures and Chemical Bonds of Cobaltite and Ni-Doped

The relation among electronic structure, chemical bond and thermoelectric property of Ca3 Co2 O6 and Ni-doped was studied by density function theory and discrete variation method（DFT-DVM）. The results indicate that the highest valence band（ HVB ）attd the lowest conduction band（ LCB ） are mainly attribuled to Co3d, Ni3d and O2p atomic orbitals. The property of a semiconductor is shown from the gap between HVB and LCB. The gap of Ni-doped one is less than that of Ca3 Co2 O6. The non-metal bond or ceramic characteristic of Ni-doped one is weaker than that of Ca3 Co2 O6, but the metal characteristics of Ni-doped one are stronger than those of Ca3 Co2 O6. The thermoelectric property should be improved by adding Ni element into the system of Ca3 Co2 O6 .

Electronic Structure and Thermoelectric Properties of Ca_3Co_4O_9

The relation among electronic structure, chemical bond and thermoelectric property of Ca3 Co4 O9 was studied using density function and discrete variation method （DFT-DVM）. The gap between the highest valence band （HVB） and the lowest conduction band （LCB） shows a semiconducting property. Ca3 Co4 O9 consists of CoO2 and Ca2 CoO3 two layers. The HVB and LCB near Fermi level are only mainly from O（ 2 ） 2p and Co （2） 3d in Ca2 CoO3 layer. Therefore, the semiconducting or thermoelectric property of Ca3 Co4 O9 should be mainly from Ca2 CoO3 layer, but it seems to have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have a thermoelectric property, but trinary oxide compounds have quite a good thermoelectric property. The covalent and ionic bonds of Ca2 CoO3 layer are both weaker than those of CoO2 layer. Ca plays the role of connections between CoO2 and Ca2 CoO3 layers in Ca3 Co4 O9, decrease the ionic and covalent bond strength, and improve the thermoelectric property.

Preparation of activated carbons from mesophase pitch and their electrochemical properties

The influences of molar ratio of KOH to C and activated temperature on the pore structure and electrochemical property of porous activated carbon from mesophase pitch activated by KOH were investigated. The surface areas and the pore structures of activated carbons were analyzed by nitrogen adsorption, and the electrochemical properties of the activated carbons were studied using two-electrode capacitors in organic electrolyte. The results indicate that the maximum surface area of 3 190 m2/g is obtained at molar ratio of KOH to C of 5:1, the maximum specific capacitance of 122 F/g is attained at molar ratio of KOH to C of 4:1, and 800 ℃ is the proper temperature to obtain the maximum surface area and capacitance.

Electronic Structure and Chemical Bond of Titanium Diboride

Titanium diboride was calculated by the density function and discrete variational (DFT-DVM) method to study the relation between structure and properties.Titanium and its first-nearest boron atoms form a strong covalent bond,so TiB 2 has high melting point,hardness and chemical stability.Titanium atom releases two electrons to form Ti 2+ ions,and a boron atom gets one electron to come into B- ion.B- takes the sp2 hybrid and forms σ bonds to link other boron atoms in the same layer.The other one 2p z orbital of every B- ion in the same layer interacts each other to form the π molecular orbital,so TiB 2 has fine electrical property.The calculated density of state is close to the result of XPS experiment of TiB 2.Mainly Ti3d and B2p atomic orbitals contribute the total DOS near the Fermi level.

Comparison of Functional Properties between Native and Chemically Modified Starches from Acha (<i>Digitaria</i>Stapf) Grains

Acha grain (Digitariaexilis) starch was isolated and subjected to chemical modifications by acetylation, benzylation, succinylation, carboxymethylation and acid-thining. Functional properties (swelling, solubility, gelation, oil and water absorption capacities, alkaline water retention) and rheological properties of the native and modified starches were determined. Swelling power and solubility of the starch samples increased with increase in temperature. Swelling power and solubility were pH dependent, with maximum values obtained at pH 12 in both native and modified starches. Increasing degree of alkalinity increased both solubility and swelling capacity. Water absorption capacities of chemically modified starches decreased, but acetylated starch, ATAS showed higher value compared to the native and also chemically modified starches improved oil absorption capacity of the native starch. The modified starches showed increase in alkaline water retention. Gelation studies revealed that ACAS had higher LGC than the native while some chemically modified starches did not alter the gelation capacity of the native starch except for BAS and ACAS with LGC of 10% and 16% v/w. There were significant differences in functional properties between native and chemically modified starches from acha, so chemical modification improved functional properties. Chemical modifications increased pasting temperature except for ATAS and BAS. Set-back values were reduced after modifications, indicating that modification would minimize starch retrogradation.

Effect of stoichiometry and Cu-substitution on the phase structure and hydrogen storage properties of Ml-Mg-Ni-based alloys

To improve the electrochemical properties of rare-earth-Mg-Ni-based hydrogen storage alloys, the effects of stoichiometry and Cu-substitution on the phase structure and thermodynamic properties of the alloys were studied. Nonsubstituted Ml0.80Mg0.20（Ni2.90Co0.50-Mn0.30Al0.30）x （x=0.68, 0.70, 0.72, 0.74, 0.76） alloys and Cu-substituted Ml0.80Mg0.20（Ni2.90Co0.50-yCuyMn0.30Al0.30）0.70 （y=0, 0.10, 0.30, 0.50） alloys were prepared by induction melting. Phase structure analysis shows that the nonsubstituted alloys consist of a LaNi5 phase, a LaNi3 phase, and a minor La2Ni7 phase;in addition, in the case of Cu-substitution, the Nd2Ni7 phase appears and the LaNi3 phase vanishes. Ther-modynamic tests show that the enthalpy change in the dehydriding process decreases, indicating that hydride stability decreases with in-creasing stoichiometry and increasing Cu content. The maximum discharge capacity, kinetic properties, and cycling stability of the alloy electrodes all increase and then decrease with increasing stoichiometry or increasing Cu content. Furthermore, Cu substitution for Co ame-liorates the discharge capacity, kinetics, and cycling stability of the alloy electrodes.

Structure and Properties of Degradable Polybutylene Succinate Fibers

Polybutylene succinate(PBS)fiber is a kind of synthetic fibers with excellent properties and biodegradability,which has been produced on a large scale in China.To investigate the application properties of PBS fibers,the structure and properties were systematically studied in this paper.The microstructures and thermal properties of PBS fibers were analyzed by Fourier transform infrared(FTIR)spectroscopy,X-ray diffraction(XRD),scanning electron microscopy(SEM),thermo gravimetric(TG)and differential scanning calorimetry(DSC).The mechanical properties,chemical stability and dyeing properties of PBS fibers were also studied.The results show that PBS fibers areα-crystalline with a crystallinity of 58.56%.PBS fibers have an excellent thermal stability and the initial temperature of thermal degradation is 370℃.The tensile strength,the elongation at break,the elastic recovery rate at a fixed elongation(5%)and the moisture regain rate of PBS fibers are 29.57 cN/tex,90.94%,44.55%and 5.04%,respectively.The chemical stability is as follows:alkali resistance<acid resistance<oxidation resistance.PBS fibers have an excellent dye uptake by carrier dyeing of disperse dyes.

Effect of Ga_2O_3 on Structure and Properties of Calcium Aluminate Glasses

The effect of Ga_2O_3 on the structure and properties of calcium aluminate glasses fabricated by vacuum melting process was investigated by Raman spectrum, differential scanning calorimeter（DSC）, and infrared spectrum methods. The results show that calcium aluminate glass network only consists of [AlO_4] tetrahedral units. With the gradual addition of Ga_2O_3, the quantity of [GaO_4] tetrahedral units increases. Substitution of Ga_2O_3 for Al_2O_3 results in a decrease in Tg, Tx, and Tp, and an increase in the thermal stable index ΔT. Similarly, the absorption band around 3.0 μm obviously reduces and the transparency in 4.0-6.0 μm rapidly increases with increasing Ga_2O_3 content. However, the chemical stability of calcium aluminate glasses decreases if Ga_2O_3 is introduced due to the increasing of [GaO_4] units in the glass network.