Physical Chemistry Commons^™

Application Of First Principles Calculations In Anode Materials For Lithium Ion Batteries, Tian-Ran Zhang, Dai-Xin Li, Si-Qi Yang, Zhan-Liang Tao, Jun Chen

Journal of Electrochemistry

First principles calculations play an important role in the study and development of new materials for lithium batteries. In this paper, we review the application of first principles calculations in the design of anode materials, including the modeling of the interaction of lithium in the anode materials, capacity, voltage, electrochemical reaction process, diffusion, rate capability, the relationship between the structure and properties, and the experimental phenomena interpreting. Based on the discussions, we emphasize on the importance of first principles calculations and demonstrate their requirement for further development.

Preparation And Characterization Of Prussian Blue Modified Nanoelectrode, Wei Wang, Bao-Fa Su, Dong-Ping Zhan

Journal of Electrochemistry

The Pt nanoelectrodes were fabricated by using a laser-based pipet puller and the recessed nanoelectrodes were prepared by etching of disk Pt nanoelectrodes wtih high frequency ac voltage. Prussian blue microcrystal was synthesized electrochemically on the both disk and recessed Pt nanoelectrodes. The strength of mechanical adhesion for the Prussian blue microcrystal on the nanoelectrode was enhanced. A novel method for the controllable synthesis of single particle is proposed, which has potential applications in modified electrodes and single particle electrocatalysis.

On The Molecular Mechanism Of Electron Transfer Of Cytochrome C Modulated By Gold Nanoparticles In Nano-Sandwich Architecture, Shou-Rui Lin, Li-Xu Wang, Xiu-E Jiang, Li-Ping Guo

Journal of Electrochemistry

The effects of adsorbed gold nanoparticles on the surface-enhanced infrared absorption (SEIRA) difference spectra of redox-induced cytochrome (Cyt) c in AuNPs/Cyt c/Au sandwich architecture were monitored by SEIRA spectroscopy. The results indicated that the intensity of SEIRA difference spectrum for the vibration of the heme was significantly increased due to the adsorption of gold nanoparticles on the Cyt c. This was induced by the electron transfer between the heme and the gold nanoparticles, which also promoted electron transfer of adsorbed protein. This study suggested a new technique for optimizing the electrochemical property of adsorbed protein.

The Electrocatalytic Performance Of Pd Catalysts Supported On Pvp Modified Mwcnts For Formic Acid Oxidation, Jing Zhang, Xiao Zhao, Chang-Peng Liu, Wei Xing

Journal of Electrochemistry

In this paper the MWCNTs were modified by Poly (N-vinyl-2-pyrrolidone) (PVP) to support Pd nanoparticles, which were used as the catalyst for formic acid electrooxidation. And the performance of Pd/PVP-MWCNTs catalysts was studied by electrochemical measurements. The observations from Fourier transforms infrared spectrometer (FTIR) and transmission electron microscopy (TEM) illustrated that the Pd nanoparticles with a small size and narrow size distribution were highly dispersed on PVP-MWCNT support. Therefore, the Pd/PVP-MWCNTs catalysts showed excellent catalytic activity for formic acid electrooxidation.

Synthesis Of Spherical Ni3S4 By Solvothermal Method As Supercapacitor Electrodes, Qing-Na Huan, Li-Fang Jiao, Qing-Hong Wang, Hong-Mei Du, Jia-Qin Yang, Wen-Xiu Peng, Yi-Jing Wang, Hua-Tang Yuan

Journal of Electrochemistry

The Ni₃S₄ microspheres have been synthesized via a facile solvothermal method. The crystal structure and surface morphology are characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM). Microspherical Ni₃S₄ exhibits good electrochemical capacitance validated by electrochemical measurements. The specific capacities of 1120.6 F∙g^-1 at 0.5 A∙g^-1 and 433.4 F∙g^-1 at 4 A∙g^-1 with the capacitance retention of 89.37 % and 84.88 % were obtained after 1000 cycles, respectively. The electrochemical reaction is expected due to the transformation of Ni(OH)₂ and NiOOH based on the XRD, XPS and CV …

Performnces Of Lini0.5Mn0.5O2 Thin Film Electrodes Prepared By Pulsed Laser Deposition, Yun-Hai Wan, Guo-Liang Yuan, Hui Xia

Journal of Electrochemistry

The all-solid-state thin-film Li-ion batteries with high energy density, power density and temperature stability are the ideal power sources for microelectronic devices. Developing new thin-film cathodes with large specific capacity is the key to their practical applications. The LiNi_0.5Mn_0.5O₂ with a layered structure has a higher reversible capacity and better structural stability compared with traditional LiCoO₂ cathode material. In this work, the LiNi_0.5Mn_0.5O₂ thin film cathodes were prepared by pulsed laser deposition. The effects of substrate material and temperature on the microstructure, surface morphology and composition of the thin …

Detection Of Pml/Rarî± Fusion Gene Using Gold Nanopaticles Modified Electrode By Chronocoulometry, Li-Man Wang, Li-Qing Lin, Shao-Huang Weng, Xin-Hua Lin, Yuan-Zhong Chen

Journal of Electrochemistry

A gold nanoparticles modified electrode was prepared by electrodeposition at constant potential. The sulfydryl modified probe was immobilized onto surface of gold nanoparticles via Au-S covalent bond and hybridized with complementary target DNA sequences, then the DNA sensor was fabricated for the detection of PML/RARα fusion gene by chronocoulometry in acute promyelocytic leukemia (APL). Scanning electron microscopy (SEM) and electrochemical impedance spectroscopy (EIS) were used to characterize the surface morphology of gold nanoparticles and the constructing process of sensor. With hexaammineruthenium(Ⅲ) chloride (RuHex) as a novel electrochemical indicator, the chronocoulometric DNA biosensor was employed to monitor artificial APL PML/RARα fusion …

Concentration Effects And Ion Properties Controlling The Fractionation Of Halides During Aerosol Formation, Marcelo I. Guzman, Richa R. Athalye, Jose M. Rodriguez

Chemistry Faculty Publications

During the aerosolization process at the sea surface, halides are incorporated into aerosol droplets, where they may play an important role in tropospheric ozone chemistry. Although this process may significantly contribute to the formation of reactive gas phase molecular halogens, little is known about the environmental factors that control how halides selectively accumulate at the air-water interface. In this study, the production of sea spray aerosol is simulated using electrospray ionization (ESI) of 100 nM equimolar solutions of NaCl, NaBr, NaI, NaNO(2), NaNO(3), NaClO(4), and NaIO(4). The microdroplets generated are analyzed by mass spectrometry to study the comparative enrichment of …

Maxwell's Equations, Part Vii, David W. Ball

Chemistry Faculty Publications

This is the seventh (and perhaps last) installment of a series of columns on Maxwell’s equations of electrodynamics. In previous columns (available at Spectroscopy’s website, www.spectroscopyonline.com/The+Baseline+Column), we have covered history, the background of the first three equations, and the mathematics underlying them. Here we will present the fourth equation, and after reaching it we’ll see how light is described in terms of these four mathematical expressions.

Patent: Methods Of Treating Fgf21-Associated Disorders, Brian R. Boettcher, Shari L. Caplan, Douglas S. Daniels, Bernhard Hubert Geierstanger, Norio Hamamatsu, Stuart Licht, Andreas Loew, Stephen Craig Weldon

Chemistry Faculty Publications

The invention relates to the identification of new polypeptide and protein variants of fibroblast growth factor 21 (FGF21) that have improved pharmaceutical properties. Also disclosed are methods for treating FGF21-associated disorders, includ ing metabolic conditions.

Magnetic Ordering And Structural Phase Transition In Strained Ultrathin Srruo3/Srtio3 Superlattice, Mingquiang Gu, Xiaoshan Wu, Guoping Zhang

Symposium 2012

No abstract provided.

Cloning And Characterization Of Sas0754, A Hypothetical Protein From Community Associated Staphylococcus Aureus, Unknown Unknown

Symposium 2012

Community associated Staphylococcus aureus (strain MSSA476) is a gram positive cocci capable of infecting many different parts of the body and known to cause serious infections that can be fatal, such as bacterial arthritis and acute endocarditis. To find effective ways of fighting against CA-MRSA strains we must learn more about their ability to infect. The focus of this study was cloning and characterization of a protein referred to as SAS0754. The size of SAS0754 is 340 amino acids and the gene sequence is 1023 nucleotides. The hypothetical function of this protein is that it is an extracellular matrix binding …

A Convenient Synthesis Of 2,6-Dichlorohomonicotinic Acid, Chase Buchanan, Richard W. Fitch

Symposium 2012

In our synthetic efforts toward the alkaloid phantasmidine, we required a convenient source of the title compound. Herein, we describe a short synthesis of 2,6-dichlorohomonicotinic acid by direct allylation of 2,6-dichloropyridine with LDA/allyl chloride, followed by permanganate oxidation of the side chain [figure1]. Yields for the allylation are high, while permanganate oxidation required more adjustment. Successful conditions require the modest acidification of the mixture with acetic acid and cleanup by acid base workup. No chromatography is needed.

Convenient Parallel Synthesis Of Alkyl- And Aryl-S-Tert-Butyl Thiothers, Rebecca Norcross, Jessica Stanfield, Richard W. Fitch

Symposium 2012

While preparing novel cysteine derivatives as oxidation catalysts, we needed S-tert-butylcysteine. We also examined acid-promoted tert-butylation of thiols using tert-butanol as reagent and solvent. While cysteine and aminoethanethiol work well using tBuOH in 4M HCl, other thiols fail in the aqueous environment and aerobic conditions. We examined a variety of aliphatic and aromatic thiols in tBuOH with H2SO4 catalysis and found that argon sparging and the use of 1 eq of acid led to good yields in a parallel format.

Introducing Nob-Nobs: Nitrogen-Oxygen-Boron Cycles With Potential High-Energy Properties, Aloysus K. Lawong, David W. Ball

Chemistry Faculty Publications

As a follow-up on a study of a family of boron-oxygen-nitrogen compounds composed of two datively bonded B–O–N backbones, we investigate a similar series of compounds that have similar fragments but are covalently bonded. B3LYP/6-31G(d,p) quantum mechanical calculations have been performed to determine the minimum-energy geometries, vibrational frequencies, and thermochemical properties of the parent compound and a series of nitro-substituted derivatives. Our results indicate that some of the derivatives have at least appropriate thermodynamics for possible high-energy materials, in some cases being favorable over similar dimeric compounds with coordinate covalent B–N bonds

Synthesis, Modification, And Characterization Of Spherical Sba-15 Ordered Mesoporous Silica And Evaluation In High Performance Liquid Chromatography, Alexander P. Giaquinto

Seton Hall University Dissertations and Theses (ETDs)

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Using Two Different Approaches For The Creation Of Poly(3-Hexylthiophene)-Functionalized Siloxane Nanoparticles For Organic-Based Solar Cells, Nicholas A. Wright

Mahurin Honors College Capstone Experience/Thesis Projects

Poly(3-hexylthiophene)-functionalized silsesquioxane nanoparticles were prepared from direct hydrolysis and condensation of P3HT-silane precursor using “grafting from” and “grafting to” methods. The size, shape, and surface morphology of these polymer grafts particles were visualized using transmission electron microscopy and scanning electron microscopy. Their compositions confirmed by FTIR, thermogravimetric analysis and elemental analysis. The XRD analysis revealed the polymer orientation and packing pattern of the nanocomposites, indicating the highly ordered lamella stacks of P3HT polymer chains. The photovoltaic performance of the blends of P3HT-nanohybrid with the C60 derivative PCBM was evaluated upon annealation in different temperatures, ranging from 50°C to 150 °C. …

The Kinetics And Mechanisms Of Some Fundamental Organic Reactions Of Nitro Compounds, Zhao Li

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

In chemistry, kinetics is the study of the rates of chemical reactions. A reaction mechanism describes in detail exactly what takes place at each stage of an overall chemical reaction from reactants to products. The work outlined in this dissertation was carried out in order to find out the true mechanisms of some fundamental organic reactions of nitro compounds by means of a series of novel kinetic techniques and analysis methods.

The target reactions include (1) the proton transfer reactions of nitroalkanes and (2) the aromatic nucleophilic reactions of trinitroarenes, both of which are undeniably among the most elementary and …

Electrochemical Preparation Of Nanostructural Pt-Ni And Pd-Ni Films For Ethanol Electro-Oxidation, Chen-Zhong Yao, Hui-Xuan Ma, Bo-Hui Wei

Journal of Electrochemistry

The Pt-Ni and Pd-Ni films were successfully prepared on Ti substrates by electrodeposition method. The porous Pt-Ni nanoflakes appeared to be uniform with the thickness of the slices about 10 ~ 20 nm. The porous Pd-Ni nanoparticles with a flower shape appeared to be uniform with the diameters of 50 ~ 60 nm. The XRD patterns also indicated that the Pd-Ni and Pt-Ni nanostructures have the poor crystallinity. The onset potentials of ethanol oxidation were negatively shifted to –0.74 V on Pt-Ni electrodes and –0.71 V on Pd-Ni electrodes, respectively. Addition of Ni could enhance catalytic activities and antitoxic properties …

Ethanol Electrooxidation On Pt/Mo2/Cnts Catalysts, Yu-Long Cheng, Jie Sun, Ji-Gang Li, Li-Gong Zhang, Tian Zhou, Geng Chang, Zhong-Chao Dong

Journal of Electrochemistry

The ethanol electrooxidation behaviors on Pt/MO₂/CNTs（M=Sn, Ti, Ce）and Pt/CNTs catalysts in H₂SO₄ solutions were researched by cyclic voltammetry. It has revealed that the catalysts with the addition of metal oxides presented higher electrooxidation activity for ethanol, in particular, the Pt/CeO₂/CNTs catalyst showed the best activity for ethanol electrooxidation intermediate. The Pt/SnO₂/CNTs catalyst demonstrated the best ethanol electrooxidation activity when considering the synthetic effects of such parameters as the onset oxidation potential, peak current densities and total oxidation area.

Electrochemical Study Of Protein Modification, Jing Zhao, Xiao-Li Zhu, Gen-Xi Li

Journal of Electrochemistry

Protein post-translational modification is a key physiological procedure, which has received more and more research interests from the scientists not only in protein science but also in some other fields. The usually employed techniques for the study of protein modification include mass spectrum, affinity chromatography, etc. Considering the complexity of protein modification and the urgent demand of such kind of study, it is highly required to develop new techniques to perform more studies. Electrochemical methods, which have been widely used in chemical study and analysis, are playing an increasingly important role in many fields of biological studies. The modification of …

Preparation And Electrochemical Performance Of Mo-Doped Li3V2(Po4)3/C Cathode Materials, Zhi-Yuan Tang, Wei Yuan, Ji Yan, Wen-Feng Mao, Li Ma

Journal of Electrochemistry

The molybdenum-doped Li₃V_2-xMo_x(PO₄)_3/C (x = 0.01, 0.02 and 0.03) cathode materials were prepared with a sol-gel method by using Li₂CO₃, NH₄H₂PO₄, V₂O₅ and MoO₃ as raw materials, and citric acid as both chelating reagent and carbon source. The X-ray diffraction (XRD) analyses showed that the crystal structure of as-prepared samples is monoclinic with space group P2₁/n. Scanning electron microscopy (SEM) observations indicated the uniform morphology for Li₃Mo_0.02V_1.98(PO₄) …

Synthesis And Electrochemical Properties Of Lifeso4F/Graphene Composite As Cathode Material For Lithium-Ion Batteries, Wei Guo, Ya-Xia Yin, Li-Jun Wan, Yu-Guo Guo

Journal of Electrochemistry

The LiFeSO₄F was successfully synthesized from the reactions of FeSO₄∙xH₂O (x=1, 4, 7) with LiF in tetraethylene glycol media through a facile low temperature method. The structures and microscopic features of the products were characterized by XRD, SEM and TEM. TGA result shows the good thermal stability of the as-prepared LiFeSO₄F. No diffraction peaks of the FeSO₄ are observed in the as-prepared products with the starting material of either FeSO₄∙4H₂O or FeSO₄∙7H₂O, which should be ascribed to delaying the release of H_{2 …}

Catalytic Activities Of Electrochemically Dealloyed Pt(Pd)-Cu Catalysts For Oxygen Reduction Reaction, Rui-Zhi Yang, Strasser Peter, Toney Michael

Journal of Electrochemistry

The electrochemically dealloyed Pt(Pd)-Cu catalysts were prepared by electrochemical dealloying of Cu₃Pt(Pd) and their catalytic activities toward oxygen reduction reaction (ORR) were studied in 0.1 mol·L^-1 HClO₄ . solutions. The structural features of the dealloyed Pt(Pd)-Cu were revealed by synchrotron-based anomalous X-ray diffraction (AXRD) and surface X-ray scattering (SXS) at an atomic scale. We established a relationship between the structure and the catalytic activity by comparing the ORR activity and the structure of dealloyed Cu₃Pt nanoparticles with similarly dealloyed Cu₃Pt thin films and Cu₃Pt(111). The enhancement in the activity of …

Electrocatalytic Oxidation Of Ethanol On Ni-P-Tio2 Composite Coating Electrodes, Guang-Hui Hu, Hai-Xia Zeng, Zhi-Gang Wei, Zhan-Chang Pan, Shu-Guang Xie, Yan-Di Zou

Journal of Electrochemistry

The Ni-P-TiO₂ composite coating electrodes with different contents of TiO₂ particulates were prepared by electroless plating technique from Ni-P plating bath containing TiO₂ powders on brass. Cyclic voltammetry, linear sweep voltammetry (LSV), chronoamperometry and electrochemical impedance spectroscopy (EIS) were used to test the electrochemical performance of Ni-P-TiO₂/Cu electrodes. It was indicated that the Ni-P-TiO₂/Cu electrodes exhibited very strong electrocatalytic activity toward the oxidation of ethanol in alkaline medium at ambient temperature. The electrocatalytic activity of ethanol oxidation on the Ni-P-TiO₂ electrodes depended on the amounts of TiO₂ in the coatings. The …

NaXMYFe(Cn)6(M=Fe, Co, Ni): A New Class Of Cathode Materials For Sodium Ion Batteries, Jiang-Feng Qian, Min Zhou, Yu-Liang Cao, Han-Xi Yang

Journal of Electrochemistry

Three types of Prussian blue compounds, Na_xM_yFe(CN)₆ (M = Fe, Co, Ni), were prepared simply by solution precipitation method and tested as cathode materials for sodium-ion batteries. X-ray diffraction and SEM measurements demonstrated that the prepared materials, namely, NaFeFe(CN)₆, Na₂CoFe(CN)₆, and Na₂NiFe(CN)₆, exhibited a perfect cubic structure with a particle size of several tens nanometers. Cyclic voltammetric and galvanostatic cycling tests revealed very different electrochemical behaviors of these three materials. The specific capacities of NaFeFe(CN)₆ and Na₂CoFe(CN)₆ could reach 113 mAh·g …

Synthesis Of Lini0.5Co0.2Mn0.3O2 For Lithium Ion Batteries And The Mechanism Of Capacity Fading At High Temperature, Wen Liu, Miao Wang, Ji-Tao Chen, Xin-Xiang Zhang, Heng-Hui Zhou

Journal of Electrochemistry

The Ni-rich cathode materials, LiNi_0.5Co_0.2Mn_0.3O₂, have been synthesized by Co-precipitation and high-temperature solid-phase sintering method. Constant current charge-discharge tests showed high discharge capacity of 179.2 mAh·g^-1 in the 3.0~4.4 V at 0.2C. However, at 55 °C the LiNi_0.5Co_0.2Mn_0.3O₂ experienced the dramatic capacity fading after 100 charge-discharge cycles. Electrochemical Impedance Spectroscopy, X-Ray Photoelectron Spectroscopy, Atomic Emission Spectroscopy have been employed to study the capacity fading mechanism of LiNi_0.5Co_0.2Mn_0.3O₂ cycled at high temperature in range of high-voltage charge and …

Electrochemical Performances Of Carbon-Coated Na2Ti6O13 Nanotubes, Guo-Ran Li, Shuai Sun, Xue-Ping Gao

Journal of Electrochemistry

With rutile TiO₂ and NaOH as starting materials, the Na₂Ti₆O₁₃ nanotubes were prepared by a hydrothermal reaction. The carbon-coated Na₂Ti₆O₁₃ nanotubes were obtained by treating the Na₂Ti₆O₁₃ nanotubes for 4 h in glucose aqueous solutions containing 0.1 mol·L^-1 NaOH. The as-prepared samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microcopy (TEM). The results showed that the dimensions of carbon-coated Na₂Ti₆O₁₃ nanotubes were 14 ~ 19 nm of outer diameter, 2 ~ 5 …

Synthesis And Electrochemical Properties Of Yttrium-Doped Lini0.49Mn1.49Y0.02O4, Xian-Wen Zhang, Zheng-Xi Zhang, Li Yang, Shao-Hua Fang, Long Qu

Journal of Electrochemistry

The LiNi_0.49Mn_1.49Y_0.02O₄ cathode material was synthesized using the citric acid-assisted sol-gel method by partial substitutions of Ni and Mn with Y in the LiNi_0.5Mn_1.5O₄ material. The influences of Y doping on the structure and electrochemical properties were investigated by means of X-ray diffraction, cyclic voltammetry, galvanostatic charge/discharge tests and AC impedance spectroscopy. The results showed that the introduction of Y into the LiNi_0.5Mn_1.5O₄ greatly improved the cycle performance and rate capability. When the charge and discharge current was 1 C in the potential …

Template-Free Synthesis Of Porous Nio Hierarchical Structure For High Performance Supercapacitors, Yun Huang, Zhong Wu, Xin-Bo Zhang

Journal of Electrochemistry

A facile and template-free hydrothermal method is proposed to successfully synthesize porous NiO hierarchical structure, which is found to be assembled from ultrathin NiO nanosheets. As for electrochemical pseudocapacitor application, the obtained material exhibits not only high specific capacitances of 435 F·g^-1 at 20 mV·s^-1 and 367 F·g^-1 at 10 A·g^-1, but also holds a good electrochemical stability over 1000 cycles at a current rate of 20 mV·s^-1. These results suggest that the hierarchical structured porous NiO is a promising supercapacitor electrode material.