Research on the chemical adsorption precursor state of CaCl_2-NH_3 for adsorption refrigeration

Environment and energy resources are two critical global problems. Adsorption re-frigeration, as an environmental friendly and energy saving technology [1], attracts moreand more attention in recent years. Adsorption refrigeration mainly includes physical adsorption and chemical adsorp-tion. As a type of chemical adsorption working pair, CaCl2-NH3 has the prominent ad-vantage of large adsorption quantity. However, CaCl2-NH3 also has several disadvan-tages, such as performance attenuat…     

Preparation and characterization of nanocomposite MgFe<Subscript>2</Subscript>O<Subscript>4</Subscript>/SiO<Subscript>2</Subscript>

Nanocomposites MgFe₂O₄/SiO₂ were successfully synthesized by the sol-gel method in the presence of N, N-dimethylformamide (DMF). The formation of pure MgFe₂O₄ was confirmed by powder X-ray diffraction (XRD) and electron diffraction. The structural evolution of MgFe₂O₄ nanocrystals was followed by powder X-ray diffraction and IR absorption spectroscopy. The formation of spinel structure of MgFe₂O₄ started at 800 °C, and completed at 900 °C. The transmission electron microscopy (TEM) measurements suggest that the particle sizes increase with the increasing annealing temperature, and the mean particle sizes of the spherical samples annealed at 800 °C, 900 °C and 1 050 °C are ca. 3 nm, 8 nm and 11 nm, respectively. Magnetization measurements at room temperature and 78 K indicate superparamagnetic nature of these MgFe₂O₄ nanocrystals. Funded by the National Natural Science Foundation of China(No. 30771676), the Natural Science Foundation of Jiangsu Province (No. BK20081842), and the Foundation of Nanjing Bureau of Personal for the Returned Overseas Chinese Excellent Scholars     

Joining of 25CePO4／ZrO2 and ZrO2 on Green State Without Pressure

High-yielding low-cost vanadium oxide nanotubes were prepared by hydrothennal self-assembling process from vanadium pentoxide and organic molecules as structure-directing templates..Moreowr, a new method was discovered to determine the content of V (IV) in vanadium oxide nanotubes by thermograrimetric analysis ( TGA ). This method can be extended to determine the content of low oxidation state in other transition metal oxide nanomaterials.     

Preparation and adsorption property of hydrophobic SiO<Subscript>2</Subscript> aerogels modified by methyl triethoxysilane

The hydrophobic SiO2 aerogels were prepared by in-situ polymerization sol-gel method and supercritical drying of ethanol method with tetraethylorthosilicate(TEOS) as silica source, methyl triethoxysilane (MTMS) as modifier, ethanol as solvent. Moreover, the structure and adsorption property of SiO2 aerogels were also studied. As results, the surface area of SiO2 aerogels was 863.59 m2/g, the pore volume was 3.57 cm3/g, and the contact angle was 150 °. Adsorption intensity of silica aerogels for organic liquid (alkanes, benzene compounds, and nitro-compounds) is bigger than that of activated carbon. The mass of the liquid absorbed increased linearly with the surface tension of the liquid. The lower surface tension and boiling point are, the shorter desorption time is. After regenerating 10 times, nitromethane regeneration rate remain the same, and almost more than 94%. So SiO2 aerogels have good absorption and regeneration property.     

First-principles study on adsorption of Au atom on hydroxylated SiO<Subscript>2</Subscript> surface

Adsorption of single gold (Au) atom at three kinds of sites (hollow, bridge and top) on the hydroxylated β-cristobalite SiO2 (1 1 1) surface was studied using the first-principles calculations with general gradient approximation (GGA). The results of adsorption energies and density of electronic states (DOS) suggest that the hollow and bridge sites have the basically equal capability of binding Au, while the ability of the Top site is weaker. Two new energy levels emerge after the adsorption at all sites; i...     

Dispersing and doping of BaTiO<Subscript>3</Subscript> powder by adsorption

Dispersing and doping of BaTiO3 powder by adsorption method were investigated. Ultrafine BaTiO3 powders were dispersed in the aqueous with ammoniumized citrate （NHa-CA） or ammoniumized citric lanthanum chelate （NH4-La-CA） as dispersant by ultrasonic bath. Better dispersion of BaTiO3 slurry was obtained in the aqueous with NH4-La-CA than that of NH4-CA when the mass ratio of citric acid （CA） to BaTiO3 was less than 0,007. The pH value hardly affects the dispersion property of BaTiO3 suspension dispersed by NH4-La-CA. BaTiO3 powder could be well dispersed （median size D50=0.45 μm） and also doped with high uniformity of added components by adsorbing citric acid chelate on surface. Compared with solid mixing, better microstructure and properties of La/Mn codoped ceramics were obtained by adsorption method.     

Study on hydrogen atom adsorption and diffusion properties on Mg (0001) surface

Hydrogen atom adsorption and diffusion properties on clean and vacancy defective Mg (0001) surface have been investigated systematically by using a first-principles calculations method based on the density functional theory. The calculation results of adsorption energy and diffusion energy barrier show that hydrogen atom is apt to be adsorbed at fcc and hcp sites on clean Mg (0001) surface, and fcc adsorption site is found to be more preferred. The highest diffusion energy barrier is estimated as 0.6784 eV for the diffusion of hydrogen from clean Mg (0001) surface into its bulk. Surface effects, which affect hydrogen diffusion obviously, results in a slow diffusion velocity of hydrogen from surface to subsurface, while a fast one from subsurface to bulk, indicating the range of surface effects is only restricted within two topmost layers of Mg (0001) surface. Comparatively, Mg atom vacancy on Mg (0001) surface not only enhances the chemisorption interaction between H and Mg surface, but also benefits H atom diffusion in Mg bulk with relatively more diffusion paths compared with that of clean surface. Besides, hydrogen atom is found to occupy mostly the tetrahedral interstice when it diffuses into the Mg bulk. Further analysis of the density of states (DOS) shows that the system for hydrogen atom to be adsorbed at fcc site has a lower DOS value (N (E _F)) at Fermi level and more bonding electrons at the energy range blow the Fermi level of H/Mg (0001) system as compared with that at hcp site. On the other hand, the enhanced chemisorption interaction between hydrogen and defective surface should be attributed to the fact that the electronic structures of Mg (0001) surface are modified by an Mg vacancy, and the bonding electrons of the topmost layer Mg atoms are transferred from low energy range to Fermi level, which is in favor of improving the surface activity of Mg (0001) surface. Supported by the PhD Programs Foundation of Ministry of Education of China (Grant No. 200805321032), the Science and Technology Program Project of Hunan Province (Grant No. 2008GK3083) and the Program for Changjiang Scholars and the Innovative Research Team in university (Grant No. 531105050037)     

Optical and magnetic properties of Fe<Subscript>2</Subscript>O<Subscript>3</Subscript>/SiO<Subscript>2</Subscript> nano-composite films

Fe₂O₃/SiO₂ nano-composite films were prepared by sol-gel technique combining heat treatment in the range of 100–900 °C. The particle size was observed by FE-SEM. Optical properties of the films were investigated by UV-visible spectra. Structural and magnetic characteristics were investigated through FT-IR and VSM. The transparency of the Fe₂O₃/SiO₂ nano-composite films decreased with the content of the Fe₂O₃. Water and organic solvent in the films were evaporated with heat treatment, so the transparency of the films was enhanced under high temperature. It is also found that the saturation magnetization (M _s) of the films increases with the temperature. As the content of the Fe₂O₃ increases, when the content of the Fe₂O₃ is around 30wt%, the M _s of the films has a maximum value.     

Effect of ZnO-B<Subscript>2</Subscript>O<Subscript>3</Subscript> glass addition on the microwave dielectric properties of BaO-Nd<Subscript>2</Subscript>O<Subscript>3</Subscript>-TiO<Subscript>2</Subscript>-Bi<Subscript>2</Subscript>O<Subscript>3</Subscript> system

The effect of ZnO-B₂O₃(ZB) glass addition on the sintering behavior, microstructures and microwave dielectric properties of BaO-Nd₂O₃-TiO₂-Bi₂O₃ (BNTB) system was investigated with the aid of X-ray diffraction, scanning electron microscopy and capacitance meter. It is found that the ZB glass addition, acting as a sintering aid, can effectively lower the sintering temperature of BNTB system to 850 °C. The dielectric constant of BNTB-ZB ceramics increases with the increase of soaking time and the value of dielectric loss decreased with increasing soak time. The optical dielectric properties at 1 GHz of ɛ=74, tan δ=4×10⁻⁴, and TCC=25 ppm/°c were obtained for the BNTB system doped with 25 wt% ZB glass sintered at 850 °C for 2 h, representing that the BNTB-ZB ceramics could be promising for multilayer low temperature co-fired ceramics applications.     

Microstructure and mechanical properties of TiB<Subscript>2</Subscript>-Al<Subscript>2</Subscript>O<Subscript>3</Subscript> composites

Effects of Al2O3 and Ni as the additives on the sinterability, microstructure and mechanical properties were systematic studied. The experimental results show that only a relative density about 96.2% of hot-pressing TiB2-30%Al2O3 can be attained due to the plate-like TiB2 particle and its random orientation and excessive Al2O3 grain growth. When sintering temperature is higher than 1 700 ℃, TiB2 grain growth can be found, which obvious improves flexural strength of TiB2 matrix but decreases toughness. It seems that mechanical properties of TiB2-Al2O3 composites are mainly depended on relative density besides grain growth. otherwise, they will be determined by relative density and TiB2 matrix strength together. Anyway, Al2O3 addition can weaken the grain boundary and thus improve the toughness of the materials. A flexural strength of 529 MPa, Vickers hardness of 24.8 GPa and indentation toughness of 4.56 MPa·m1/2 can be achieved inTiB2-30vol% Al2O3.     

Valence electron structure and properties of the ZrO<Subscript>2</Subscript>

To reveal the properties of ZrO₂ at the atom and electron levels, the valence electron structures of three ZrO₂ phases were analyzed on the basis of the empirical electron theory of solids and molecules. The results showed that the hybridization levels of Zr and O atoms in the m-ZrO₂ were the same as those in the t-ZrO₂, while those in the c-ZrO₂ rose markedly. The electron numbers and bond energies on the strongest covalent bonds in the m-ZrO₂ phase were the greatest, the values were 0.901106 and 157.5933 kJ/mol, respectively. Those in the t-ZrO₂ phase took second place, which were 0.722182 and 123.9304 kJ/mol, and those in the c-ZrO₂ phase were the smallest, which were 0.469323 and 79.0289 kJ/mol. According to the product of the bond energy on the strongest covalent bond and equivalent bond number (this value reflected the crystal cohesive energy), the order from the greatness to smallness was the c-ZrO₂> t-ZrO₂ > m-ZrO₂. This showed that the m-phase bonds were the tightest, their energy was the smallest, the crystal cohesive energy of the m-phase was the largest, and the m-phase existed most stably at room temperature. So it must need energy or higher temperature to take apart the stronger covalent bonds to form a new phase. Supported by the Major Project of the National Natural Science Foundation of China (Grant No. 90505015)     

Effect of aluminum addition on microstructure and properties of SiO<Subscript>2</Subscript>-B<Subscript>2</Subscript>O<Subscript>3</Subscript>-Al<Subscript>2</Subscript>O<Subscript>3</Subscript>-CaO vitrified bond

Influence of aluminum addition on the structures and properties of SiO₂-B₂O₃-Al₂O₃-CaO vitrified bond at low sintering temperature and high strength was discussed. FTIR and XRD analyses were used to characterize the structures of the basic vitrified bond with different contents of aluminum. The bending strength and the thermal expansion coefficients were also tested. Meanwhile, the microstructures of composite specimens at sintering temperature of 660 °C were observed by scanning electron microscope (SEM). The experimental results showed that the properties of vitrified bond with 1wt% aluminum were improved significantly, where the bending strength, Rockwell hardness, and thermal expansion coefficient of the vitrified bond reached 132 MPa, 63 HRB, and 6.73×10^-6 °C^-1, respectively.     

Eleetronie Structures and Bonding Properties of Ti2AlC and Ti3AlC2

The relation among electronic structure, chemical bond and property of Ti2AlC, Ti3AlC2 and doping Si into Ti2AlC was studied by density function and the discrete variation （DFT-DVM） method. After adding Si into Ti2AlC, the interaction between Si and Ti is weaker than that between Al and Ti, and the strengths of ionic and covalent bonds decrease both. The ionic and covalent bonds in Ti3AlC2, especially in Ti-Al, are stronger than those in Ti2AlC. Therefore, in synthesis of Ti2AlC, the addition of Si enhances the Ti3AlC2 content instead of Ti2AlC. The density of state （DOS） shows that there is mixed conductor characteristic in Ti2AlC and Ti3AlC2. The DOS of Ti3AlC2 is much like that of Ti2AlC. Ti2SiAl1-xC has more obvious tendency to form a semiconductor than Ti2AlC, which is seen from the obvious difference of partial DOS between Si and Al 3/7.     

Preparation,structure and dielectric properties of tungsten bronze ferroelectrics in SrO-Eu<Subscript>2</Subscript>O<Subscript>3</Subscript>-TiO<Subscript>2</Subscript>-Nb<Subscript>2</Subscript>O<Subscript>5</Subscript> system

Compounds Sr4Eu2Ti4Nb6O30 and Sr5EuTi3Nb7O30 with filled tetragonal tungsten bronze structure were prepared,and the dielectric characteristics and ferroelectric transition were investigated.Both ceramics displayed weak frequency dependence in room temperature dielectric constant,which decreased from 125 to 118 for Sr4Eu2Ti4Nb6O30,from 206 to 195 for Sr5EuTi3Nb7O30 in the frequency range of 10 kHz to 1 MHz.The present ceramics showed a diffuse ferroelectric phase transition.The frequency independent transition temperature (Tm) indicated the above compounds had no relaxor property.The diffuseness (γ) was 1.45 and 1.64 for Sr4Eu2Ti4Nb6O30 and Sr5EuTi3Nb7O30 respectively.The weak ferroelectric of the present materials are indicated from the P-E hysteresis loops,and a small 2Pr of 0.596 μC/cm2 and 0.068 μC/cm2 were observed for Sr4Eu2Ti4Nb6O30 and Sr5EuTi3Nb7O30 respectively.     

The theoretical study of O<Subscript>2</Subscript> adsorption on NiTi (100) and (110) surfaces

The discrete variational Xa method (DV-Xα) within the framework of density-functional theory was applied to study O₂ molecule adsorption on NiTi (100) and (110) surfaces. The bond order and charge distribution between Ti and O atoms for two possible O₂ molecule adsorption ways on NiTi (100) and (110) surfaces were calculated. It is found that the adsorption way for O−O bond perpendicular to NiTi surface is preferred to that for O−O bond parallel to NiTi surface, and O₂ molecule only interacted with one nearest surface titanium atom during the adsorption process. Mulliken population and the partial density of state analysis show that the interaction between Ti and O atoms is mainly donated by O 2p and Ti 4s electrons on NiTi(110) surface, O 2p and Ti 4s, 4p electrons on NiTi(100) surface, respectively. The total density of state analysis shows that NiTi(100) surface is more favorable for O₂ molecule adsorption. HUA Ying-jie: Born in 1966. Funded by the National Natural Science Foundation of China (No. 50081001)     

Thermoelectric Properties and Electronic Structure of Ca3Co2O6

The nanosized Ca3Co2O6 powder was synthesized via sol-gel process.The phase composition was characterized by means of X-ray diffraction.Polycfrystalline swnples of Ca3Co2O6 were prepared by a sintering procedure of nanosized power.The seebeck cofficient and electrical conductivity of the samples were measured from 450K up to 750 K.The results show that the Seebeck coefficient increases with the increasing temperature.The electronic structures were calculated using the self-cwtsistent full-potential linearized augmentedc plane-wave (LAPW) method within the density functional theory.The relationship between thermoelectric property and electronic structures was discussed.     

Preparation and optical properties of Er<Superscript>3+</Superscript>: Na<Subscript>2</Subscript>O-Al<Subscript>2</Subscript>O<Subscript>3</Subscript>-SiO<Subscript>2</Subscript> transparent glass-ceramics

Na₂O-Al₂O₃-SiO₂ glass-ceramics doped with Er³⁺ ions were synthesized by the conventional melt quenching technique at a low melting temperature. The samples were characterized by differential scanning calorimetry (DSC), X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-vis-NIR scanning spectrophotometry, and fluorescence spectrometry. The results show that the main crystalline phase of glass-ceramics is nepheline.The best heat-treatment process is at 520 °C for 2 h. Because the up-conversion luminescence and near infrared luminescence properties of glass doped with Eu³⁺ are studied in detail.     

Structure and dielectric properties of ZnO and Nb<Subscript>2</Subscript>O<Subscript>5</Subscript> doped BaO-TiO<Subscript>2</Subscript> system microwave ceramics

The microwave dielectric properties and microstructure of BaTi4.3ZnyO9.6＋y ＋0.02 mol% SnO2＋0.01 mol% MnCO3＋x mol% Nb2O5（x=0-0.05, y=0-0.08） system ceramics were studied as a function of the amount of ZnO and Nb2O5 doped. Addition of （y=0-0.05） ZnO and （x=0-0.025） Nb2O5 enhanced the reactivity and decreased the sintering temperature effectively. It also increased the dielectric constant ε r and quality factor Q（=1/tan 8） of the system due to the substitution of Ti^4＋ ions with incorporating Zn^2＋and Nb^5＋ ions, which was analyzed by the reaction ZnO＋Nb2O5＋ 3 TiTxTi →ZnTi＋ 2NbTi＋3TiO2. When the system doped with （y=0.05） ZnO and （x=0.025） Nb205 were sintered at 1 160 ℃ for 6 h, the εr. Qf0 value and rfwere 36.5, 42 000 GHz, and＋1.8 ppm/℃, respectively, at 5 GHz.     

Density function theory study of electronic,optical and thermodynamic properties of CaN<Subscript>2</Subscript>, SrN<Subscript>2</Subscript> and BaN<Subscript>2</Subscript>

We put forward a first-principles density-functional theory about the impact of pressure on the structural and elastic properties of bulk CaN₂, SrN₂ and BaN₂. The ground state properties of three alkaline earth diazenides were obtained, and these were in good agreement with previous experimental and theoretical data. By using the quasi-harmonic Debye model, the thermodynamic properties including the debye temperature Θ _D, thermal expansion coefficient α, and grüneisen parameter γ are successfully obtained in the temperature range from 0 to 100 K and pressure range from 0 to 100 GPa, respectively. The optical properties including dielectric function ε(?), absorption coefficient α(?), reflectivity coefficient R(?), and refractive index n(?) are also calculated and analyzed.     

Preparation and Properties of Dip-coated CeO2-TiO2 Thin Golden Glass Film

The golden and ultraviolet-absorbed CeO2-TiO2 film was prepared on soda-lime glass substrate with the thickness of 2 mm via the sol-gel method. The transmission spectra in range of 200 nm-800 nm were measured, and the crystallization, the abrasion and acid resistance were also investigated. The appropriate sol contents and heat-treatment schedule were determined. The results indicate that the appropriate molar ratio of Ce/Ti was 3：5 to 5：6. The ultraviolet-absorbance ability increased with the increase of the Ce/Ti molar ratio, but when the Ce/Ti molar ratio was higher than 1.5, the homogeneity of the film was deteriorated. With the increase of heat-treatment temperature, the main wavelengths of the color of the coated glasses were equal, but the color＇ s saturation decreased; the transmission peaks were the same, while the intensity of the peaks decreased. The roughness, abrasion and acid resistance of the film were also enhanced at the same time. The appropriate heat- treatment temperature may be 340℃.