Quantum Mechanical And Molecular Mechanical Study Of Solvent Effects,
2011
University of Nebraska-Lincoln
Quantum Mechanical And Molecular Mechanical Study Of Solvent Effects, Dejun Si
Department of Chemistry: Dissertations, Theses, and Student Research
Intermolecular interaction and solvent effects play important roles in determining physical and chemical properties of molecular systems, and must be considered in relevant quantum mechanical (QM) calculations. Due to the high computational cost, full and rigorous QM treatment of both solute and solvent molecules is impractical. Computationally efficient molecular mechanical (MM) methods can be used to describe solvent effects, and combined into QM methods to formulate QM/MM methods. Classical force field method and reaction-field method are the two most popular MM methods. However, the issue of effectively combining MM methods with high-level QM methods remains unsolved. This thesis presents several …
Preparation And Application Of Nano-Nio As Anode In Lithium-Ion Batteries,
2011
Chemistry Department, College of Chemistry and Chemical Engineering, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujan, Chin
Preparation And Application Of Nano-Nio As Anode In Lithium-Ion Batteries, Cheng-Dong Bai, Jia-Jia Chen, Qi Zhang, Ming-Sen Zheng, Quan-Feng Dong
Journal of Electrochemistry
In this work, the nano-NiO material was prepared by hydrothermal method. The surface morphologies and electrochemical properties of nano-NiO material were investigated. The special nano-NiO material with porous surface assembling honeycombs(100-200nm) was obtained by using surface active agents. The discharge capacity of nano-NiO electrode up to 2385.7 mAh/g was achieved at current density of 0.1A/g in the first circle,while 1100mAh/g could be maintained after 100 circles. At current density of 2.0A/g, the discharge capacity of 600 mAh/g was obtained. And when the current density was reduced to 0.1A/g, the discharge capacity was restored to 1050 mAh/g. The nano-NiO electrode exhibited …
Corrosion Behaviors Of 316 Stainless Steel Weldment Studied By Array Reference Electrodes,
2011
Department of Chemistry, College of Chemistry and Chemical Engineering;
Corrosion Behaviors Of 316 Stainless Steel Weldment Studied By Array Reference Electrodes, Wang-Huo Yang, Rong-Gang Hu, Chen-Qing Ye, Wei Hang, Ning Li, Chang-Jian Lin
Journal of Electrochemistry
The array reference electrodes were developed to in situ measure the potential distributions of the welded 316 stainless steel in 12% FeCl3 solution, combined with metallographic analysis, polarization curve, EIS measurement and Kelvin volta potential imaging. It was indicated that the weld zone of metal suffered a serious preferential corrosion when immersed in the environment due to the distinct changes of structure and composition during the welding process. With time prolonging, the corrosion potential of the welding zone was negatively shifted to a maximum value, and then declined gradually. At 45 min immersion, the corrosion development from welding zone to …
Microemulsion Preparation And Electrochemical Characterization Of Pt/C, Ptir/C Electrocatalysts,
2011
Institute of Fuel Cell, Shanghai Jiao Tong University, Shanghai 200240, China
Microemulsion Preparation And Electrochemical Characterization Of Pt/C, Ptir/C Electrocatalysts, Ya-Ping Zeng, Sheng Sui
Journal of Electrochemistry
The Pt/C electrocatalysts were prepared by three different systems and the PtIr/C electrocatalysts were prepared with four different Ir contents. The samples were characterized by X-ray diffraction (XRD), transmission electron microscope (TEM), cyclic voltammetry (CV), potentiostatic and potentiodynamic polarizations measurements. The experimental results confirmed that the electrocatalyst particles prepared by the microemulsion method were well distributed on XC-72R supports with the active particle sizes of 5～10nm and good electrocatalysts activity. The Pt85Ir15/C electrocatalysts showed the highest overall electrochemical activity in unitized regenerative fuel cell.
Preparation And Characterization Of Casno3 Anode Material For Lithium Ion Batteries,
2011
College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 Fujian,China
Preparation And Characterization Of Casno3 Anode Material For Lithium Ion Batteries, Ran Sun, Zi-Geng Liu, Ya-Qi Jiang
Journal of Electrochemistry
In this study the precursor CaSn(OH)6 was prepared via a hydrothermal process, and its composition, surface feature and phase-transition were characterized by XRD, SEM and DSC-TGA. The shapes of CaSn(OH)6 crystals were effectively controlled by adjusting the volumn ratio of H2O and CH3CH2OH solvents. Perovskite CaSnO3 could be obtained by calcination of CaSn(OH)6 at 800 ℃. The reversible capacity of 334.4 mAh/g with good cycling stability could be achieved with the CaSnO3 electrode.
Preparation And Characterization Of The Lani0.6Fe0.4O3-δ Cathode For Intermediate Temperature Solid Oxide Fuel Cell,
2011
Institute of Fuel Cell, School of Mechanical Engineering, Shanghai jiaotong lniversity, Shanghai 200240,China
Preparation And Characterization Of The Lani0.6Fe0.4O3-δ Cathode For Intermediate Temperature Solid Oxide Fuel Cell, Hang Liu, Bo Huang, Xin-Jian Zhu
Journal of Electrochemistry
The LaNi0.6Fe0.4O3-δ as cathode material for intermediate temperature solid oxide fuel cell was prepared using a combustion synthesis technique. The X-ray diffraction (XRD) pattern showed that the single-phase LaNi0.6Fe0.4O3-δ perovskite could be obtained after heat treatment at 600°C. The TEM and SEM images of the synthesized powders revealed that the grains were 50-100nm. According to the electrochemical impedance spectra (EIS), the polarization resistance of the symmetric cell LaNi0.6Fe0.4O3-δ/ScSZ/LaNi0.6Fe0.4O3-δ sintered at 1050°C was the smallest (0.70Ω·cm2, 0.27Ω·cm2 …
Preparation And Application Of Macroporous Ato/Sio2 Electrode In Electrochemical Degradation Of 4-Chlorophenol,
2011
Faculty of Material Seience and Chemical Engineering, Ningbo University, Ningbo 315211, Zhejiang, China
Preparation And Application Of Macroporous Ato/Sio2 Electrode In Electrochemical Degradation Of 4-Chlorophenol, Zhang-Lin Chai, Rui-Feng Zhang, Tong-Hu Xiao, Yun-Xiao Liang
Journal of Electrochemistry
The macroporous ATO/SiO2 materials were prepared through multiple steps of hydrolysis deposition in ethylene glycol and acetonitrile mixed solutions of SnCl2/SbCl3 and subsequent calcination at high temperature. The structures of the obtained materials were characterized by means of SEM and XRD. The results showed that the nano-ATO chemically deposited on the SiO2 support underwent well-controlled aggregation and recrystallization to form a sandwich structure (ATO-SiO2-ATO). Through four times loading of ATO the volume resistivity and the specific surface area reached 10·cm and 77 m2·g-1, respectively. The oxygen evolution potential on …
Dynamic Modeling And Characteristic Analysis Of Proton Exchange Membrane Fuel Cell,
2011
Chongqing Automobile college, Chongqing University of Technology,Chongqing, 400054,China;
Dynamic Modeling And Characteristic Analysis Of Proton Exchange Membrane Fuel Cell, Qiu-Hong Jia, Ming Han, Bin Deng, Cai-Zhi Zhang
Journal of Electrochemistry
In this paper, a dynamic model of PEMFC is developed to estimate the dynamic performance of PEMFC by analyzing in detail the influence factors of voltage of PEMFC including various losses. The partial pressure of hydrogen and oxygen is obtained using the differential form of the ideal-gas equation in this model. The steady-state model is obtained by setting reasonable parameter values. The simulation results and experimental results have good consistency, which shows that the simulation model is correct, reasonable and effective. It analyzed the dynamic response characteristics of the output voltage and the partial pressure of hydrogen in condition of …
Preparation And Capacitance Characteristics Of Nickel Oxide Electrode With Mesh-Like Structure,
2011
College of Petrochemical Technology, Lanzhou University of Technology, Lanzhou 730050, China
Preparation And Capacitance Characteristics Of Nickel Oxide Electrode With Mesh-Like Structure, Hui Xu, Zhen-Jun Peng, Dong-Hong Guo, Jun-Ling Li
Journal of Electrochemistry
The mesh-like structure of NiO electrode was obtained by first preparing the precursors via hydrothermal process using nickel sulfate and carbamide as reactants, sodium hexametaphosphate as a surfactant, and followed by calcination of the precursors at 400 ℃. The structure, morphology and capacitance characteristics of NiO electrode were characterized by XRD, SEM and constant current charge-discharge testing techniques. The effects of hydrothermal temperatures on the electrochemical properties of NiO electrode were investigated. The results showed that the better property of nickel oxide was obtained when the mole ratio of nickel to urea was 1:4 and the hydrothermal temperature was 140℃. …
A Brief Review Of Research Progress In The Development Of Engineering Models For Lithium Ion Batteries,
2011
1. State Key Laboratory of Physical Chemistry of Solid Surface , Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University; 2. School of Energy Research.Xiamen University; 3. Department of Chemical Engineering, College of Chemistry and Chemical Engineering,Xiamen University, Xiamen 361005,Fujian, China
A Brief Review Of Research Progress In The Development Of Engineering Models For Lithium Ion Batteries, Da-Wei Wang, Dong-Jiang Li, Jun Li, Yong Yang
Journal of Electrochemistry
Lithium ion battery has become an important and popular electrochemical device for energy storage.Suitable evaluation and understanding of electrochemical performance and state of charge play a key role in the applications of lithium ion batteries.Construction and utilization of engineering modeling for lithium ion batteries is an effective way to fulfill this target.In this paper,engineering models of lithium ion batteries based on electrochemical reaction,ionic diffusion and migration are introduced.The emphasis is placed on the development of engineering models by the introduction of side reaction,phase transition,stress and energy.The applications of engineering models in such simulations as charge-discharge,concentration distribution,current distribution,state of charge,stress and …
Brief Introduction Of Organic Electrochemistry,
2011
Shanghai Key Laboratory of Green Chemistry and Chemical Processes, Department of Chemistry, East China Normal University, Shanghai 200062,China
Brief Introduction Of Organic Electrochemistry, Huan Wang, Jia-Xing Lu
Journal of Electrochemistry
Organic electrochemistry is a very useful tool for organic synthesis, not only because of the selective introduction or removal of electrons from organic molecules, but also for its green process. In this paper, electroorganic synthesis has been introduced from the systems, research methods and technologies to the characterization. Most of organic compounds could be electrochemically oxidized or reduced. Here, taking C=C compounds as an example, several kinds of electrochemical organic synthesis reactions are discussed, such as electrochemical addition, electrocatalytic dimrization, electropolymerization, etc. Electroorganic synthesis has been industrialized since 1960s. In this paper, electrosynthesis of adiponitrile was used as an example …
Electroless Plating Silver Without Pd Activation On Polyamide Fabrics And Its Properties,
2011
Key Laboratory of Science & Technology of Eco-Textile, Ministry of Education, Donghua University, Shanghai 201620,China
Electroless Plating Silver Without Pd Activation On Polyamide Fabrics And Its Properties, Yun Meng, Ya-Ping Zhao, Zai-Sheng Cai
Journal of Electrochemistry
Silver was deposited on the surface of polyaniline coated polyamide fabrics by electroless plating without using conventional palladium chloride solution as activator．Effects of electroless plating conditions such as the concentrations of silver nitrate, reducing agent glucose, complexing agent ammonium hydroxide, sodium hydroxide in the bath, as well as the depositing time and bath temperature on the rate of metal deposition and the square resistance were studied. Optimum electroless plating conditions were: 30℃, 50 min, with silver nitrate 12 g/L, ammonium hydroxide 100 ml/L, glucose 2.8 g/L, sodium hydroxide 8 g/L. Meanwhile, effects of the intermediate polyaniline layer on the metal …
Superhydrophilic/Superhydrophobic Surface Constructions On Titanium And Their Effects On Anti-Bacterial Properties,
2011
State Key Laboratory of Physical Chemistry of Solid Surface, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China
Superhydrophilic/Superhydrophobic Surface Constructions On Titanium And Their Effects On Anti-Bacterial Properties, Guo-Wei Wang, Qiao-Ling Huang, Ren Hu, Chang-Jian Lin, Hao Wang, Li-Hai Zhang, Pei-Fu Tang
Journal of Electrochemistry
The microbial infection of biomaterials often causes clinic problems and sometimes even leads to the prosthesis failure. It is, therefore, important to prevent the biomaterials from bacterial contamination. This can be done by using anti-bacteria drugs. However, this method causes physiological burdens to the patients and does not always work. To stop the contamination from the just beginning is believed to be a better choice. The first step for infection is the attachment of bacteria on the material. In this work, the thin TiO2 nanotubes array films were constructed with totally different wettabilities showing either superhydrophobic or superhydrophilic. The …
The Electrochemical Properties Of Cathode Materials LimXV3-XO8,
2011
Xinjiang Joinworld Company, Urumqi 830013, China
The Electrochemical Properties Of Cathode Materials LimXV3-XO8, Hui Yang, Gang-Gang Zhao, Juan Li
Journal of Electrochemistry
The cathode material of LiMxV3-xO8 was fabricated by sol-gel method using citric acid as a chelating agent and doping transition metal ions M (Mn, Ti, Co and Ni). The structure, morphology and electrochemical proprieties of the LiMxV3-xO8 samples were investigated by XRD, TGA/DTA, SEM, charge-discharge and CV measurements. The results showed that different calcining temperatures result in different structures and morphologies, which lead to different discharge capacities. The specific discharge capacity of the sample calcined at 500℃ for 6 h was up to 300.4 mAh/g in the first cycle, and the capacity decreased with the …
Electrocatalytic Determination Of 15 Kinds Of Phenolic Compounds By Novel Gold Nanoparticles-Modified Glassy Carbon Electrode,
2011
School of Environmental Studies, China University of Geosciences, Wuhan 430074, China;
Electrocatalytic Determination Of 15 Kinds Of Phenolic Compounds By Novel Gold Nanoparticles-Modified Glassy Carbon Electrode, Yan-Ping Cui, Wei-Xing Wang, Chang-Zhu Yang, Wen-Hong Pu
Journal of Electrochemistry
A gold nanoparticles modified glassy carbon electrode (Au/GCE) was used to detect 15 kinds of phenolic compounds. In the cyclic voltammetry measurements, the peak currents of phenolic compounds at Au/GCE were all increased as compared with GCE and planar gold electrodes, and the oxidation potentials were determined by the activity of analytes. Besides, electrocatalysis of salicylic acid was studied at Au/GCE. The results showed that, there was a good linear relationship between the oxidation current and the concentration of salicylic acid, and the current sensitivity was 1.8 fold higher than that obtained on GCE. Trace phenolic compounds determination could be …
Electrochemical Properties Of Tungstogermanate And Electrocatalysis Of H2O2 On Gew11Co/P-Opd/Gc Electrode,
2011
Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan liniversity, Kaifeng 475004, Henan, China
Electrochemical Properties Of Tungstogermanate And Electrocatalysis Of H2O2 On Gew11Co/P-Opd/Gc Electrode, Li-Li Zhu, Jian-Ying Qu, Jue Wang, Hao-Yue Feng
Journal of Electrochemistry
The electrochemical properties of Co-substituted trimeric tungstogermanate containing Keggin fragments were studied. Cyclic voltammograms revealed two couples of reversible redox peaks on glassy carbon (GC) electrode in acid solutions. They corresponded to two-electron reductions accompanying by the additions of four protons and three protons, respectively, both were controlled by adsorption. The differences in the peak potentials of 2-electron-4-proton and 2-electron-3-proton reactions were 31 mV and 35 mV, respectively..Furthermore, the tungstogermanate (GeW11Co) modified GC electrode with functionalization by poly(o-phenylenediamine) (P-oPD) was prepared readily by electropolymerization. The GeW11Co/P-oPD/GC electrode could electrocatalyze the reduction of hydrogen peroxide, which showed good stability and quick …
Electrochemical Studies On Surface Inclusion Of Β-Cyclodextrin With Adriamycin,
2011
School of Chemisry and Chemical Engineering, Nantong University, Nanong 226007, Jiangsu, China
Electrochemical Studies On Surface Inclusion Of Β-Cyclodextrin With Adriamycin, Jian Shi, Qi-Ping Zhang, Nan-Ping Wang
Journal of Electrochemistry
The β-cyclodextrin (β-CD) modified gold electrode (β-CD/Au) was fabricated to study the electrochemical behavior of adriamycin (ADM). The results indicated that the complexing reaction of ADM with β-CD took place at the β-CD/Au surface. At 25 °C, the complexing constant (K) was 9.54×104 L·mol-1 in pH=7.0. The K values changed regularly with temperature, and the most suitable temperature of the surface inclusion reaction was 30 ℃. The complexing reaction of ADM with β-CD at the β-CD/Au surface could undergo the quasi-reversible electrochemical reaction with the rate constant being 0.0995 s-1. The cathodic peak current (Ip) of …
Indirect Electrochemical Reduction And Cotton Dyeing Process In Fe(Ⅲ)-Oxalate-Calcium Gluconate System,
2011
Key Laboratory of Scienee & Technology of Eco-Textile, Ministry of Education, Donghua Unversity, Shanghai 201620, China
Indirect Electrochemical Reduction And Cotton Dyeing Process In Fe(Ⅲ)-Oxalate-Calcium Gluconate System, Qing-Zhi Wang, Wei Wang
Journal of Electrochemistry
The electrochemical behavior and possible reaction mechanism in Fe(Ⅲ)-oxalate-calcium gluconate system were studied by cyclic voltammetry. The results showed that Fe(Ⅱ)-gluconate was the final reductant. The reduction time, the working voltage and the cathode area influenced the current efficiency. The high current efficiency of 89% for the indirect electrochemical reduction of Vat Scarlet R could be achieved with reduction time of 10 min, working voltage of 4 V and cathode area of 40 cm2 in Fe(Ⅲ)-oxalate-calcium gluconate system.
Electrochemical Behaviors Of Hydroquinone On Polypyrrole/Stab-Nammt/Gc Electrode,
2011
Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province.School of Chemistry and Chemical Industry, China West Normal University. Nanchong 637002,Sichuan, China
Electrochemical Behaviors Of Hydroquinone On Polypyrrole/Stab-Nammt/Gc Electrode, Rong Li, Jian Xiong, Wei-Qiong Zhu, Yuan-Yuan Han, Jin Xu, Xiao-Ying He
Journal of Electrochemistry
The PPy/STAB-MMT/GC electrode was made using montmorillonite modified by STAB and polypyrrole (PPy). The electrochemical behaviors of hydroquinone on the PPy/STAB-MMT/GC electrode were researched by cyclic voltammetry and square wave stripping voltammetry (SWSV). The results showed that the electrode reaction occurred on the hydroquinone electrode was controlled by diffusion in PBS (pH=6.0). The number of electron transfer was equal to the number of protons (n=m=1) with the effective area of PPy/STAB-MMT/GC electrode Aeff=0.031 cm2. Under the optimized conditions, the linear response of peak current in SWSV with the concentration of hydroquinone in a range of 8.0×10-6~8.0×10 …
Chemical Activity In Yba2cu3o7 − Δ Across The Normal To Superconducting Phase Transition,
2011
San Jose State University
Chemical Activity In Yba2cu3o7 − Δ Across The Normal To Superconducting Phase Transition, Juana Vivó Acrivos
Faculty Publications, Chemistry
The Gibbs free enthalpy, chemical activity across the transition temperature to superconductivity, Tc in YBa2Cu3O7 − δ is obtained from reciprocally enhanced X-Ray absorbance, XAS and diffraction, XRD data near the Ba L3,2 edges' energy Ea, and orientations in the X-ray beam for preferred Miller indexed [HKL] planes' scattering, that are enhanced near Tc. The standard enthalpy and entropy for the formation of mixed normal metal/superconducting domains above Tc, determined individually across the two Ba L3,2 edges, to better than a percent accuracy: ΔH≠≥ = − 220 meV, and ΔS≠≥ = − 2 meV/K when 121 ≥ T ≥ 92 …
