One of the most important problems in utilizing a pure tin anode for lithiumion rechargeable batteries is its poor cyclability due to mechanical fatigue caused by volume changes during lithium insertion and extraction processes. To overcome this problem, tin nanorod electrodes were fabricated by an anodic aluminum oxide (AAO) template-assisted growth method. The structural and electrochemical properties of the tin nanorod electrode were examined using scanning electron microscopy, X-ray diffraction, cyclic voltammetry, and galvanostatic cycling. Scanning electron microscopic observations revealed that the copper substrate was covered with uniformly distributed tin nanorods with average diameters of about 250 nm. Electrochemical test results showed that the capacity retention and the rate capabilities of the tin nanorod electrodes were better than those of the planar electrodes. At the tenth cycle, the capacity of the tin nanorod electrode at the C/10 rate still remained 80% of that of the first cycle. Even at the 1C rate, the capacities remained larger than 540 mAh·g-1.

Scanning tunneling microscopy (STM) and density functional theory (DFT) were used to investigate the adsorption sites of separable tert-butylamine (t-BA) molecules on a Cu(111) surface at 78 K. We developed a method that uses CO molecules on a co-adsorbed √3 ×√3 superstructure as markers for copper atoms on the surface lattice. This method revealed an on-top adsorption for t-BA on the Cu(111) surface. At low coverage, t-BA molecules preferentially adsorbed at the top sites of the Cu(111) surface and this was confirmed using a single CO molecule as a marker for a copper atom. DFT calculations were performed to study the most stable adsorption configuration of t-BA on the terrace of the Cu(111) surface at 78 K. Calculation results indicate that the top site is the most energetically preferred adsorption site for a single t-BA molecule on the terrace, which agrees well with the experimental results.

The Mn modified lithiated vanadium oxides LiV3-xMnxO8 (x=0.00, 0.01, 0.02, 0.04, 0.06, 0.08, 0.10) as promising cathode materials for secondary lithium batteries were prepared using a hydrothermal method. Crystalline phases were characterized by powder X-ray diffraction (XRD) and the morphology was observed by scanning electron microscopy (SEM). The electrochemical properties of the synthesized samples were investigated by galvanostatic charge and discharge at a current density of 50 mA·g-1. The effects of manganese doping on crystal stability were analyzed in terms of the material structure and electrochemical performance. The electrochemical properties were greatly improved after manganese doping. Among the doping modified materials, LiV2.94Mn0.06O8 showed the highest initial specific discharge capacity which was 295 mAh·g-1. od cycle performance was achieved when 0.01≤x≤0.08. All the LiV3-xMnxO8 (0.01≤x≤0.08) materials maintained the specific discharge capacities of more than 120 mAh·g-1 after 20 cycles and 100 mAh·g-1 after 40 cycles thereby preserving the high charge-discharge efficiencies of no less than 93%.

The interaction between alkylarsines and transition metal probes (Cu+ and CuCl) in liquid hydrocarbon was studied using density functional theory, the B3LYP method and the 6-311+G(2df,2p) basis set. Results showed that the most stable interaction mode of the alkylarsines with Cu+ or CuCl was a classic tetrahedral structure. A higher alkyl substitution number led to a more negative interaction energy (E0) and more stable alkylarsine-Cu+ or alkylarsine-CuCl complexes. The energy difference (△E) between the interaction orbital of arsines and Cu+ or CuCl had a linear correlation to E0 (R2≥0.99). A feedback of electrons fromthe As—Cu bond to the C—As bond and/or H—As anti-bond in alkylarsine-Cu+ complexes existed while a similar feedback phenomenon did not appear in alkylarsine-CuCl complexes. Alkyl substitution did not decrease the interaction capability between the arsines and the active purification component. If the selective adsorption for arsines can be achieved, even if competing compounds exists, the key factor that affects arsenic removal performance will be the diffusion of arsines into the pores of the purificants. Thiophene compounds in the liquid hydrocarbon did not affect the selectivity of the arsinic adsorptive separation, however, the existence of mercaptans such as CH3SH decreased the adsorption of monoalkylarsines. For the development of new purificants for the removal of arsenic, an expansion of the support pore to increase diffusion should be considered and the active component should have a relatively lower △E, stronger electron feedback in formed complexes, weaker interactions with mercaptans and stronger interactions with monoalkylarsines.

High-density LiFePO4/C composites were successfully synthesized by a solid state-carbothermal reduction method using Fe2O3 and citrate ferric as Fe3+ precursors in which the citrate acid radical acted as both reducing agent and carbon source. The reaction mechanism was investigated using thermogravimetric and differential scanning calorimetry (TG-DSC). The structures and physicochemical properties of the LiFePO4/C composites were characterized by X-ray diffraction, scanning electron microscopy, laser particle-size distribution measurement, tap-density testing and galvanostatic charge-discharge. Results indicated that the material calcined at 700 ℃ possessed a crystal olivine structure, a moderate particle size, excellent electrochemical performance and a high tap-density. It had a high initial discharge capacity of 129 mAh·g-1 at 17 mA·g-1 charge-discharge current density without decaying after twenty cycles. This material, which had a multi-peak particle size distribution, consisted of nanometer-sized and micrometer-sized particles and had high tap-density of 1.41 g·cm-3.

Spherical titania was prepared by a hydrolysis method of titanium sulfate as the precursor. The effects of the precursor concentration and temperature on the hydrolysis rate were discussed. Results showed that an exponential relationship existed between the mass fraction of titania and hydrolysis time. These results were confirmed by the Avrami equation. The effect of the medium on the hydrolysis rate was also discussed. The hydrolysis rate could be controlled by adjusting the dielectric constant and the zeta potential. By analysis of the preparation procedure of the spherical titania and the kinetics thereof, we conclude that a low precursor concentration, high hydrolysis temperature, and adaptive medium are the key points for the preparation of high quality titania with narrow particle size distribution and od dispersibility.

NiO/M -Al2O3 catalysts with different Ni contents were prepared by a two-step impregnation method and characterized by X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET) and transmission electron microscopy (TEM). Results showed that metallic Ni nanoparticles with diameters of 8-14 nm were formed and homogenously dispersed on the surface of the catalysts after reduction at 800 ℃. The catalysts were used for the catalytic conversion of toluene as a model tar compound in hot coke oven gas (COG) and showed excellent catalytic activity, stability and sulfur tolerance. Toluene could be fully converted and selectively hydrogenated to CH4 even using a low molar ratio of water to carbon (nH2O/nC=0.28) at 800 ℃ and under ambient pressure. The existence of H2O in the feed gas greatly enhanced the conversion of toluene and contributed to CH4 formation. Under similar conditions, naphthalene was converted into light fuel gases. Effects of H2 concentration and H2S in the feed gas were discussed. The Ni/M -Al2O3 catalyst was promising for the hydrocracking of tar compounds in hot coke oven gas with a low H2O content of 10%-15% (φ, volume fraction).

Vanadium dioxide thin films were fabricated by ion beam sputtering on Si3N4/SiO2/Si after a post reductive annealing process in a nitrogen atmosphere. X-ray Diffraction (XRD), scanning electron microscope (SEM), and X-ray photoelectron spectroscopy (XPS) were employed to analyze the effects of post annealing temperature on crystallinity, morphology, and composition of the vanadium oxide thin films. Transmission properties of vanadium dioxide thin films were measured by Fourier transform-infrared (FT-IR) spectroscopy. The results showed that the as-deposited vanadium oxide thin films were composed of non-crystalline V2O5 and a tetra nal rutile VO2. After annealing at 400 ℃ for 2 h, the mixed phase vanadium oxide (VOx) thin film changed its composition and structure to VO2 and had a (011) oriented monoclinic rutile structure. When increasing the temperature to 450 ℃, nano VO2 thin films with smaller grains were obtained. FT-IR results showed that the transmission contrast factor of the nano VO2 thin film was more than 0.99 and the transmission of smaller grain nano VO2 thin film was near zero at its switched state. Nano VO2 thin filmwith smaller grains is an ideal material for application in optical switching devices.

Irradiation of an aerated aqueous suspension of silver nitrate and catalysts (ferric oxides and ferric hydroxides) with UV light (wavelength λ≥320 nm) led to the production of fine silver particles. On these catalysts, all the adsorption isotherms of silver ions fitted well to the Langmuir adsorption equation and the initial rate of Ag(I) reduction increased linearly with the increase in the initial amount of adsorbed Ag(I). The slope decreased according to the following order: α-Fe2O3 >α-FeOOH>γ-Fe2O3 >γ-FeOOH>δ-FeOOH. However, for the first three catalysts the reduction of Ag(I) only occurred when the amount of adsorbed Ag(I) reached about half the maximum coverage and also the reaction rate was nearly unaffected by N2 purging. The reduction of Ag(I) on δ-FeOOHand TiO2 upon degassing with N2 was significantly accelerated. This implies that O2 competes with silver ions for adsorption sites and reducing species on the catalyst, which is dependent on the catalyst's properties. X-ray diffraction (XRD) analysis showed that α-Fe2O3 and δ-FeOOH were well and poorly crystallized, respectively. This indicates that the high crystallinity of the hydroxides is beneficial to the separation of photogenerated charge carriers and thus to their redox reactions with target substrates on the surface.

Using density functional theory, based on the pseudo-potential plane wave basis set, the geometries and  electronic structures of Li/Si(001) systems with different Li atom coverages were investigated systematically. The effect of Li adsorption on surface properties was also investigated. Our results indicated that Li atoms preferred to adsorb on high symmetry sites between adjacent Si-Si dimers and that the smallest average adsorption energy was predicted for the 0.75 monolayer (ML) coverage. By analyzing the band structures, the Si(001) surface varied from semiconductor to conductor, then to semiconductor again with increasing Li coverage. The bandgap of the Si(001) surface increased obviously at 1.00 ML coverage because of the significant destruction of surface Si-Si dimers after Li adsorption. Since electrons obviously transferred from the Li atom to the substrate, the work function of the surface decreased and oscillated with an increase in coverage. Furthermore, according to the calculated surface formation energy, the phase corresponding to 0.75 ML coverage should be difficult to observe.

The new heterometallic coordination polymers [Ln2Zn2(2,5-pydc)5(H2O)2]·4H2O (Ln=Sm (1) and Ln=Eu (2); 2,5-pydc: 2,5-pyridinedicarboxylic acid) were synthesized from the reaction of Ln2O3 and Zn(CH3COO)2·2H2O with corresponding ligands under hydrothermal conditions. The complexes were characterized by elemental analysis, IR spectroscopy, powder X-ray diffraction (XRD) and single crystal X-ray diffraction. Structural analyses reveals that complexes 1 and 2 are isomorphous and crystallize in the monoclinic space group P21/c. In complexes 1 and 2, there are two kinds of coordination modes for the 2,5-pyridinedicarboxylic acid ligand. Ln and Zn are connected to form a two dimensional (2D) layer structure by coordination mode I of 2,5-pyridinedicarboxylic acid and the layers further link to each other to forman intricate three dimensional (3D) network by coordination mode II. In addition, the luminescent properties and thermogravimetric (TG) analyses of the title complexes were analyzed in detail. The luminescence of Sm and Eu in these complexes was greatly improved because of the introduction of Zn.

Spherical SBA-15 particles were synthesized by co-addition of dilute but strong electrolytes (NH4F and Cu(NO3)2) under classical acidic conditions without an organic solvent or another template. These materials were characterized by low angle X-ray diffraction (XRD), N2 sorption isotherms, and scanning electron microscopy (SEM). Separated uniform hexa nal SBA-15 particles form in strong acidic media while an appropriate content of fluoride anions favors the synthesis of a sphere-like and highly pored ordered structure. Effects of different electrolytes on the morphology and the mesostructure of the resulting materials were discussed. We found that fluoride played the main role in the formation of sphere-like SBA-15 while the presence of the Cu2+ was beneficial for the formation of separated spherical SBA-15 particles. When the concentration of Cu2+ increases, a part of the silica does not contribute to the formation of SBA-15. This phenomenon is probably due to the formation of a PEO (polyoxyethylene)/Cu2+ head-group at the hybrid interface which affects the normal coordination and condensation of the silica source.

Visible-light response Cu-Cu2+1O metal-semiconductor nanocrystal composites were prepared using a one-step hydrothermal method with Cu(NO3)2 as starting material, ethylene glycol (EG) as solvent and reductant, and polyvinypyrrolidone k30 (PVP) as surfactant. The prepared composites were characterized via X-ray diffraction (XRD), transmission electron microscopy (TEM) and UV-Vis diffuse reflectance spectrum (DRS). The photocatalytic performance was tested using phenol degradation under xenon lamp irradiation. Results show that PVP has almost no effect on the crystal structure of the prepared powders but promotes the deoxidization of Cu2+1O and affects the particle size distribution, interface combination, and the photocatalytic activity of Cu and Cu2+1O. Activity results show that Cu-Cu2+1O particles can degrade phenol and the kinetics fits a first-order reaction.

A series of Fe3+-doped TiO2 photocatalytic materials (Fe3+/TiO2) with a hollowfiber structure were successfully prepared using cotton fiber as the template. Thermo-gravimetric (TG), scanning electron microscopy (SEM), X-ray diffraction (XRD), zeta potential, infrared spectroscopy (IR), and UV-visible spectroscopy (UV-Vis) were employed to characterize the morphology, crystal structure, surface structure, and optical absorption properties of the samples. Using the degradation of methylene blue (MB) as a model reaction, the photocatalytic properties of the samples with different amounts of Fe3+-doped were investigated. Results showed that a large number of nanosized particles existed on the surface of the fiber materials with hollow structures, indicating that these materials had a large specific surface area. Fe3+ ions were possibly well distributed in the lattice structure of anatase TiO2 and partially replaced Ti4+ which caused a broadening of the spectral response of TiO2 and also caused defects in the crystal structure. The fiber structure material showed better photocatalytic properties for the degradation of MB than pure TiO2 under solar light and the amount of Fe3+-doped significantly affected the catalytic property. On the surface of the fiber material with 0.15% (w) of Fe3+-doped, the decolorizing efficiency of the MB solution reached 93% at radiation time of 2 h and remained above 90% upon repetition (5 times). The material was easily removed by centrifugal separation. Therefore, using the template method and by doping with Fe3+, TiO2 may hopefully become a low-or non-energy consuming, high activity and green environmentally friendly catalytic material.

Rhamnolipid biosurfactants were extracted and purified from the fermentation broth of Pseudomonas aeruginosa. The composition of rhamnolipid extract was analyzed by high-performance liquid chromatography-electrospray ionization-mass spectrometry (HPLC-ESI-MS). The effect of pHvalue on its surface activity was studied by determining its critical micellization concentration (CMC). The effect of pH value on the microstructure of the rhamnolipid/n-heptane/borate microemulsion system was evaluated by considering particle sizes and zeta potential of microdroplets. Results showed that under weak alkaline conditions (pH 7.5-9.0), pH had significant effect on both the surface activity of rhamnolipid and the microemulision microstructures. At a pH lower than 9.0, the CMC decreased as pH increased and reached a minimum at pH 9.0. At a pH higher than 9.0, the CMC increased gradually as pH increased. This was as a result of a joint effect of hydrogen bonding and electrostatic repulsion between polar head groups. Both size and absolute value of zeta potential of microdroplets tended to increase as pH increased except at pH 9.0. By adding a small quantity of sodium dodecyl sulfate (SDS) or n-butanol to the microemulsion system, the particle size increased significantly.

A new approach to rapidly obtain a stable topological structure of a reverse micelle was investigated using a mathematical method combined with a Monte Carlo simulation. The vibrational frequency shift and the spectral distribution of I2, which was confined in a water pool of two different sizes in reverse micelles (RMs), were calculated by mixed quantum-classical molecular dynamics simulations. Results indicate that the vibrational frequency is blue-shifted for both RMs studied compared to the vibrational frequency for I2 in bulk water. This difference is not obviously related to RM size. By analysis of the interactions of I2 with its surroundings, the instantaneous frequency shift of I2 may consist of contributions from the water pool, the surfactant, and the organic solvent while the data provide detailed mechanistic information. The induced contribution and spatial distribution of water molecules confined in the water pool suggest that the induced frequency shift of I2 mainly originates from the first solvation layer, which is composed of contributions from 4 blue-shifted and 2 red-shifted water molecules.

We calculated 1559 molecular descriptors including constitutional, charge distribution, topological, geometrical, and physicochemical descriptors to characterize the molecular structure of human ether-a- - related genes (HERG) potassiumchannel inhibitors. A hybrid filter/wrapper approach combing the Fischer Score (F-Score) and Monte Carlo simulated annealing was used to select molecular descriptors relevant to the discrimination of HERG potassium channel inhibitors. Three classification models with threshold values of IC50 =1.0, 10.0 μmol·L -1, respectively, were built using the support vector machine (SVM) approach. Models developed from 367 training set molecules were validated through 5-fold cross-validation (CV) and the average prediction accuracies were 84.8%-96.6%, 80.7%-97.7%, and 87.1%-97.2% for the positive, negative, and overall samples, respectively, which showed better performance than models previously reported in literature. Overall prediction accuracies for the three models using an external test set of 97 molecules were between 67.0% and 90.1%, which were close to or better than the results reported in literature.

Based on principal component analysis (PCA), geostatistics (GS) and support vector regression (SVR), a novel individual forecasting method for quantitative structure-activity relationship (QSAR)——Weight-PCA-GS-SVR was proposed. The basic principles were as follows: firstly, dimensions were reduced and redundant information from independent descriptors was eliminated using PCA; secondly, the principal components that have no relationship to activity were removed nonlinearly using SVR; thirdly, weighted distances between samples were calculated by the retained principal components; fourthly, a common range was confirmed using high-dimensional geostatistics; lastly, k nearest neighbors of each test sample were found from the training set with their weighted distances shorter than a common range and then the models were constructed and the individual prediction was found to be feasible using SVR. Weight-PCA-GS-SVR optimized the model along the column direction (descriptor) and row direction (sample), and had all the advantages of SVR. It therefore provides a newway to choose k nearest neighbors in the field as well as being a novel weighted method for determining the retained principal components or the retained descriptors. Predicted results from three data sets all verify that the novel method has the highest prediction precision among all reference models and has a remarkable advantage over reported results. Weight-PCA-GS-SVR, therefore, can be widely used in QSAR and other regression prediction fields.

Cake-like, lotus leaf-like, trunk-like, and cactus-like ZnO surfaces grown directly on zinc substrates were fabricated by Zn foil hydrothermal reactions in an ethylenediamine solution at 120, 140, and 160 ℃. Scanning electron microscopy indicated that the micro-/submicro complex structures were more regular at longer reaction time and higher reaction temperature. The hydrophobicity of typical structured ZnO surfaces modified with a layer of fluoroalkylsilane were measured. Results showed that the structured surfaces prepared at 140 ℃ for 4 h as well as at 160 ℃ for 5 h exhibited superhydrophobicity with water contact angles of 154.6° and 157.3° as well as sliding angles of about 5°and 3°, respectively. This method may be used to fabricate various microstructured ZnO surfaces showing superhydrophobicity at a low cost.

We used cyclic voltammetry to study the electrocatalytic behavior of binuclear Co-Mn phthalocyanine to determine whether binuclear phthalocyanine compounds have better electrocatalytic performance for the reduction of thionyl chloride than the mononuclear phthalocyanine compounds, cobalt phthalocyanine and iron phthalocyanine. Experiments were conducted in 1.5 mol·L-1 LiAlCl4/SOCl2 electrolyte solution and kinetic parameters were calculated to assess the electrocatalytic performance of the planar binuclear Co-Mn. Cyclic voltammograms showed that by comparison to the mononuclear cobalt phthalocyanine and iron phthalocyanine, the binuclear Co-Mn phthalocyanine had better catalytic activity for the reduction of thionyl chloride. The binuclear Co-Mn phthalocyanine increases the SOCl2 reduction potential and current by improving the exchange rate constant of SOCl2 reduction and the diffusion coefficient of SOCl2 on a glassy carbon electrode. Constant-current (10 mA) discharge curves of real ER14250-type Li/SOCl2 cells demonstrated that the binuclear Co-Mn phthalocyanine catalyst, which has better electrocatalytic activity than the mononuclear cobalt phthalocyanine and iron phthalocyanine, can increase the mid-point voltage to 0.3 V at low temperature (-30 ℃) and improve the discharge capacity to about 100 mAh at roomtemperature (25 ℃).

The structures and vibrational spectra of neutral and protonated adenine molecules were calculated at the B3LYP/aug-cc-pVTZ level. For neutral adenine, the N9H adenine configuration is more stable in energy of about 32.76 kJ·mol-1 (6.28 kJ·mol-1 by using the polarization continuous model (PCM)) than N7H adenine. Based on the potential energy distribution (PED) calculated using the scaled quantummechanical field (SQMF) procedure, we corrected the assignments of some N9H adenine fundamental vibrations. There are five stable configurations for protonated adenine and the isomer of adenine that is protonated at the N1 position is the most stable. Based on vibration analysis, we assigned the fundamental vibrations of this configuration and analyzed the Raman spectra of adenine in the HClO4 (pH=1) solution.

A series of 12.5%Ni/SBA-15 catalysts, in which 2.5% (mass fraction, w) lanthanum, cerium, magnesium, calcium or strontium was added as a promoter, were prepared by an impregnation method using SBA-15 support. Catalytic performances of the catalysts for the simulated biogas, which consisted of CH4/CO2 with a volume ratio of 2:1, and an appropriate amount of oxygen as a gas feedstock in reforming to syngas, were investigated in a continuous flow reactor under atmospheric pressure. The structures of the catalysts were characterized by X-ray diffraction (XRD), N2-adsorption/desorption, transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and H2 temperature programmed reduction (H2-TPR) techniques. Results of the activity evaluation indicated that the 2.5% La/12.5%Ni/SBA-15 sample had the highest catalytic activity and stability among the catalysts. Therefore, in this study emphasis was placed on the influence of the La promoter on the structure and performance of the Ni/SBA-15 catalyst in reforming of the simulated biogas to syngas. It was found that lanthanum could significantly increase the surface nickel content in Ni/SBA-15 catalysts and could improve the resistance to carbon deposition. At 850 ℃, after reacting for 820 h, no carbon was observed on the catalyst, which might be an important factor for the improvement of catalytic activity and stability.

Clean air at high temperature and velocity acts as oxidant for fuel combustion in a hypersonic scramjet. In ground tests, however, high temperature air produced by combustion heating contains H2O and CO2 contaminants. In this study, the effects of contamination on the properties and wall pressure of a combustion chamber during C2H4 combustion was investigated. Clean air was heated via electric resistance and water vapor and carbon dioxide gas were added to simulate vitiated air. Through comparative experiments between clean air and vitiated air, effects such as the stability of the flame and the wall pressure inside the combustion chamber on the contamination during the combustion of ethylene were evaluated. Furthermore, the impacts of H2O and CO2 in air upon ignition delay and combustion temperature were simulated by assuming a rigid and adiabatic reactor. Results from both experiment and kinetics modeling are discussed by considering the chain reaction mechanism.

The reaction mechanism of HNCS with Cl was investigated at the QCISD(T)/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels of theory. Reaction rate constants were calculated over a temperature range of 200-2500 K using classical transition state theory and canonical variational transition state theory combined with a small-curvature tunneling correction. Results show that there are three reaction channels for the HNCS+Cl reaction. At temperatures lower than 294 K, hydrogen abstraction reaction (a) is the major channel and HCl+NCS are the main products, while addition reaction (c) is the major reaction process and HNC(Cl)S is the dominant product at temperatures higher than 294 K. Reaction channel (b), where Cl atom attacks N atom, is a difficult process because of the higher energy barrier.

Adsorption and oxidation of CO on a CeO2(111) surface terminated by bridging oxygen atoms were systematically investigated using density functional theory (DFT). We found that O2 adsorption on a clean CeO2(111) surface was weak physisorption; while strong chemical adsorption occurred and the O—O bond was activated with a bond length of 0.143 nmin the present of surface oxygen vacancy. CO adsorption onto a clean CeO2(111) surface and a surface with oxygen vacancies occurred through physisorption with both adsorption energies being less than 0.42 eV. With O2 adsorption onto a surface with oxygen vacancies (O2/Ov), CO might absorb strongly on the surface to form a bidentate carbonate intermediate or directly produce CO2 without an energy barrier. The carbonate intermediate might desorb as CO2 with an energy barrier of 0.28 eV using a climbing nudged elastic band (CNEB). We also found that the values of the Hubbard U parameter affected the CO adsorption energy in the presence of surface oxygen vacancies. Our results indicate that a possible effect of the ceria support on catalytic oxidation consists of O2 adsorbing onto the CeO2(111) surface with oxygen vacancies which can be easily activated to form reactive oxygen species and then take part in the CO oxidation reaction.

The self-corrosion rate, anodic dissolution rate, and passivating tendency of a zinc anode are important parameters that affect the performance of alkaline batteries. Effects of the addition of Carbopol resin to the electrolyte and the addition of passivation Bi passivation to the electrodes on the electrochemical behavior of Zn electrodes were investigated by linear polarization and chronopotentiometry. Surface morphologies of Zn electrodes and Zn-Bi alloy electrodes after etched and constant current dissolution were examined using a metallographic microscope and environmental scanning electron microscope (ESEM). Results showed that the addition of Carbopol resin significantly enhanced the polarization resistance, decreased the self-corrosion current, led to a positive shift in anodic dissolution potential, remarkably increased the anodic overpotential and promoted the passivation of alloy electrodes. The addition of Bi markedly improved the oxide film morphology and mass transfer between solid-liquid interfaces, decreased the self-corrosion rate of Zn electrodes and inhibited the self-corrosion process in Zn electrodes.

The photodissociation dynamics of tert-butyl nitrite at 355 nm was investigated by means of time-resolved Fourier transform infrared (TR-FTIR) emission spectroscopy. By analyzing the observed TR-FTIR emission spectra of the NO fragments, we obtained the rotational temperature and the relative vibrational distribution of NO. In addition, an inversion was found to occur within this vibrational distribution. With the aid of previous studies, we determined that the relationship between the vibrational quantum number υ of NO corresponding to its maximum vibrational distribution and the vibrational quantum numbers υ* relating to the overtone transitions of N=O stretching vibration of the parent molecule is υ=υ*-1.

Exergy is the amount of work obtainable when some matter is brought to a state of thermodynamic equilibrium with the common components of the natural surroundings by means of reversible processes, involving interaction only with the above mentioned components of nature. This paper presents standard chemical exergy values for 85 elements. Reference species in the atmosphere (air), dissolved in the hydrosphere (oceans), and contained in the lithosphere (minerals) are used for these calculations. Standard chemical exergy values of elements were calculated from tabulated values obtained for standard conditions (an ambient temperature of 298.15 K and an atmospheric pressure of 0.1 MPa). Very low concentrations of elements in the atmosphere and oceans and the abundance of elements in the Earth's crust are no longer used in determining reference states for chemical elements. Liquid and gas mixtures generally are not useful as reference states. As a result of the work in this paper, a table of the chemical exergy values of many elements in the periodic table under standard conditions was tabulated.

Tungsten oxide (WO3) nanorod arrayswere prepared on an aluminumlatticemembrane by combining direct current (DC)magnetron sputtering and aluminumanodization. The surface morphology was investigated by atomic force microscopy (AFM) and scanning electron microscopy (SEM). The structure and electrochemical properties of the WO3 nanorod arrays were characterized by X-ray diffraction (XRD) and an electrochemical workstation (EW). The optical performance was tested using a UV-Vis absorbance spectrophotometer (UV). Results showed that the sputtered atoms adsorbed preferentially onto the protuberant nanodots of the aluminum lattice membrane during magnetron sputtering and then nucleated and grew into nanorods. The average diameter of the WO3 nanorods is about 200 nm which is in line with the diameter of the alaminum lattice membrence. The WO3 nanorod arrays possess certain electrochromic performance.

Ammonium pyrrolidine dithiocarbamate (APDTC) is an environmentally friendly corrosion inhibitor. The anticorrosion mechanism and adsorption behavior for the self-assembled monolayers (SAMs) of APDTC on the surface of copper in 0.5 mol·L-1 HCl solution were investigated by electrochemical methods. Results indicated that APDTC was liable to interact with copper forming SAMs on the surface of copper. APDTC SAMs changed the structure of the double electric layer and restrained both the processes of anodic oxidation and cathodic reduction. Electrochemical impedance spectroscopy (EIS) measurement results indicated that the charge transfer resistance of the copper electrode with APDTC SAMs increased greatly and its double electric layer capacitance decreased significantly. This is in od agreement with the fact that APDTC SAMs have a high inhibition effect on copper in 0.5 mol·L-1 HCl solution measured by EIS and by polarization curves. Adsorption of APDTC SAMs was found to follow Langmuir's adsorption isotherm and the mechanism consisted of a mixed adsorption between chemisorption and physisorption.

To satisfy the requirements for a high-field asymmetric waveform ion mobility spectrometer (FAIMS), a novel ambient direct current corona discharge chemical ion source is put forward. It consists of an inner line electrode, an outer cylinder electrode, and a traction electrode. The inner and outer electrode radii are 0.08 and 2 mm, respectively. There are four slots in the cylinder electrode for injection of samples and traction of ions. The mass spectrumexperiment results show that chemicals, such as acetone, ethanol, aniline, N,N-dimethyl formamide, dimethyl methylphosphonate (DMMP), ethyl acetate, formic acid, acetic acid, and phenol, can be ionized well. Electrometer experiments show that the ion source can produce a stable ion current. By analysis of the mass spectra, we found that the main ions were same at different time indicating that the ion source is stable. The ion source was fabricated on a silicon substrate by inductively coupled plasma (ICP) etching, which demonstrates that the structure is compatible with micro-electro-mechanical systems (MEMS) technics. The ion source is small, has a simple structure, is non-radiative, stable etc. It satisfies the requirements for FAIMS and can also be used in an ambient mass spectrometer (MS), micro MS, and  ion mobility spectrometer (IMS).

The confined etchant layer technique (CELT) was applied to electrochemical micromachining on different types of GaAs (p-type, n-type, undoped). Cyclic voltammetry curves showed that the etchant bromine was generated on the mold and L-cystine was thus used as an efficient scavenger to react quickly with the etchant. Therefore, the etchant was confined very close to the surface of the mold and it etched the workpiece of GaAs when the distance between the mold and workpiece was less than the thickness of the confined etchant layer. An array of concave microstructures was fabricated on different types of GaAs by CELT using a mold with an array of convex hemispheres. Several factors including the concentration ratio between the etchant and the scavenger, types of GaAs, and anodic oxidation during the process of CELT were studied. Experimental results showed that the resolution of electrochemical micromachining increased when the thickness of the confined etchant layer decreased. During the microfabrication process, anodic dissolution affected the electrochemical micromachining of p-type GaAs much more than that of the other two types of GaAs. The oxide layer on p-GaAs had a strong influence on electrochemical micromachining. X-ray photoelectron spectroscopy (XPS) and polarization curves also proved the existence of the oxide layer on p-GaAs.

The paly rskite supported platinum catalysts, Pt/PAL(I), Pt/PAL(II), and Pt/PAL(III) were prepared by different reduction methods (ethanol-isopropanol, H2, and NaBH4), and exhibited different catalytic properties for the hydrogenation of para-chloronitrobenzene (p-CNB). Over the Pt/PAL(II) catalyst the selectivity of para-chloroaniline (p-CAN) reached 100% and the hydrodechlorination reaction was fully suppressed during the complete conversion of p-CNB. Superior selectivities of 99.7% and 99.9% for p-CAN were also obtained over Pt/PAL(I) and Pt/PAL(III) catalysts, respectively, although the dehalogenation reaction was not completely avoided. Pt/PAL(I) was the most active catalyst with a turnover frequency (TOF) of up to 27010 h-1. Pt/PAL(II) and Pt/PAL(III) catalysts showed slightly lower activity with a TOF of 17193 and 24871 h-1, respectively. These excellent catalytic properties are attributed to the effects of Pt particle size and the paly rskite support, which was confirmed by transmission electron microscopy (TEM) images and X-ray diffraction (XRD) patterns of the catalysts as well as Fourier transforminfrared (FTIR) spectra of the paly rskite.

The dissociation of N2+2 in intense linearly polarized and circularly polarized femtosecond laser fields (45 fs, 5×1015-1×1016 W·cm-2) is studied at a laser wavelength of 800 nm and the experiment is based on time-of-flight (TOF) mass spectra of N+ fragment ions. By analyzing TOF mass spectra and the kinetic energy of N+ ions, we found that the dissociation mechanism of N2+2 in linearly polarized laser fields is different from that in circularly polarized laser fields. In linearly polarized laser fields, N2+2 ions are formed at the equilibrium separation RE of N2 molecules by sequential ionization and the kinetic energy release of the dissociation channel is consistent with predictions of the one-photon-absorption model. In circularly polarized laser fields, N2 molecules are ionized to N+2 ions first and then two atomic cores of N+2 ions start to separate from each other. When the internuclear separation reaches the critical separation RC (>RE), a dissociation occurs after the N+2 ion loses an electron. The kinetic energy release of the dissociation channel can be interpreted by Coulomb repulsion model.

Gas phase ion pairs of the amino acid ionic liquid 1-ethyl-3-methyl-imidazolium asparagine ([Emim][Asn]) was investigated with density functional theory at B3LYP/6-311+G(d,p) level. Five geometries of the [Emim][Asn] complex were optimized and their geometrical parameters are discussed in detail. Theoretical results indicate that H-bond interactions of [Emim] [Asn] are very strong, -373.96 to -326.28 kJ·mol -1 with zero point energy (ZPE) correction, which is mainly attributed to the interaction between lone pairs of the carbonyl O atom in [Asn]- and the antibonding orbital of C—H in [Emim]+. Interaction H-bond energies, IR spectra, and natural population analysis (NPA) were presented and analyzed，declaring that both the red shift of the C—H stretching frequencies in the imidazolium cation and the charge transferred between cation and anion were in roughly direct proportion to the interaction energies.Atoms inmolecules (AIM) analyses indicate that theH-bond between [Emim]+ and [Asn]- is primarily ionic character. A preliminary analysis of cation-anion interactions provides some initial hints as to the structural factors that contribute to the experimental glass transition temperature Tg.

Novel carbon nanotubes/activated carbon (CNTs/AC) composite microspheres were prepared by inverse emulsion polymerization, carbonization, and activation, and were applied to the adsorption of VB12, a representative of middle molecular weight toxins found in the human body. Results show that CNTs/AC composite microspheres with 70%(w) CNTs have od sphericity and their adsorption of VB12 reaches 23.59 mg·g-1, which is 5.4 and 2.7 times as much as that of activated carbon and macroporous resin, respectively. This is attributed to the more developed mesopores found in the microspheres.

Bi1-xGdxVO4(x=0, 0.1, 0.2, 0.3, 0.5, 0.7, 0.9, 1.0) solid oxide solutions were synthesized by a solid state reaction at high temperature and characterized by X-ray diffraction (XRD), UV-Vis diffuse reflectance spectroscopy (DRS), BET surface area and scanning electron microscopy (SEM). XRD analysis of the Bi1-xGdxVO4 system showed the existence of two structures. For 0.3≤x≤1.0, the structure was of zircon-tetra nal type while the structure was scheelite-monoclinic when x=0. For 0.1<x<0.3, tetra nal and monoclinic structures were observed. Bi1-xGdxVO4 can split water into hydrogen when loaded with 0.3%(w) Pt. Furthermore, while Bi0.5Gd0.5VO4 was found to act as a photocatalyst for overall water splitting under UV light when loaded with RuO2, Pt/Cr2O3 and Rh/Cr2O3 we found that the photocatalyst loaded with Rh/Cr2O3 had the best photocatalytic property. The amounts of hydrogen and oxygen produced were about 48.22 and 24.13 μmol·h-1 under UV light irradiation, respectively. The photocatalytic activity for water splitting under visible light was also examined. This study indicated that the formation of a solid solution was a feasible method to adjust the conduction band and valence band to obtain a visible-light-driven photocatalyst.

The photodissociation dynamics of chloroiodomethane in the A-band has been investigated by ion velocity imaging coupled with a resonance enhanced multiphoton ionization (REMPI) scheme. Translational energies and angular distributions of the corresponding photofragments were obtained by detecting ion images of I*(5p 2P1/2) and I (5p 2P3/2) at 266 and 277 nm. Single-peaked Gaussian translational energy distributions were found for I and I* and could be interpreted in terms of the soft radical approximation. The formation of I and I* took place via a fast direct dissociation process on a repulsive potential energy surface. The obtained anisotropy parameter β proved that the existence of a nonadiabatic transition between the 3Q0 and 1Q1 states, and excitation at these wavelengths was predominated to the 3Q0 state. The nonadiabatic transition between the 3Q0 and 1Q1 states is stronger at shorter wavelengths. Around 235 nm, the isotropic Cl and Cl*ion images suggest that the observed chlorine atoms come from the secondary UV photodissociation of CH2Cl radicals which are initially produced by the photodissociation of CH2ICl.