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Investigating Cathode Dissolution By Homogenous Sol-Gel Coating On Manganese Dioxide Nanofibers To Extend Battery Performance, Milan Haddad 2021 Kennesaw State University

Investigating Cathode Dissolution By Homogenous Sol-Gel Coating On Manganese Dioxide Nanofibers To Extend Battery Performance, Milan Haddad

Symposium of Student Scholars

The cathode dissolution is a known phenomenon for manganese dioxide (MnO2) based cathode materials in both aqueous and non-aqueous batteries. Upon battery discharge, reduced Mn3+ species disproportionate (2Mn3+→ Mn4+ + Mn2+) and Mn2+ dissolves into the electrolyte causing the loss of active material. While MnO2 is a promising cathode for rechargeable aqueous zinc ion batteries (ZIB) due to its availability and low toxicity, the electrochemical performance is limited during battery cycling due to the dissolution of the cathode. In this work, a homogeneous sol-gel SiO2 coatings with various thicknesses on hydrothermally synthesized α-MnO ...


Activated Carbon Pore Expansion Using Acidic Hydrothermal Method, Max Thompson 2021 Kennesaw State University

Activated Carbon Pore Expansion Using Acidic Hydrothermal Method, Max Thompson

Symposium of Student Scholars

Petroleum Coke is a widely abundant, high carbon content material produced as a byproduct of the oil refining process. Its abundance makes the price per ton low and it is produced in almost all regions of the world. Due to the low price and high carbon percentage, commercial companies make large amounts of activated carbon using petroleum coke as a precursor. These activated carbons are characterized by their high surface area and can achieve widely varying pore morphology with different activation processes. The goal of this work is to achieve a homologous mesopore activated carbon material for use in super ...


Lithium Dubbed Cspbbr3 Perovskite Nanocrystals, Siena Idoine 2021 Western University

Lithium Dubbed Cspbbr3 Perovskite Nanocrystals, Siena Idoine

Undergraduate Student Research Internships Conference

No abstract provided.


Synthesis Of Photoluminescent Metal-Chalcogen Clusters For Potential Oled Applications, AARON MITCHELL 2021 Western University

Synthesis Of Photoluminescent Metal-Chalcogen Clusters For Potential Oled Applications, Aaron Mitchell

Undergraduate Student Research Internships Conference

No abstract provided.


Laboratory Investigation Of Cyanide Evolution During Reaction Between Hypochlorous Acid And Glycine, Luz Chavez 2021 California State University, San Bernardino

Laboratory Investigation Of Cyanide Evolution During Reaction Between Hypochlorous Acid And Glycine, Luz Chavez

Electronic Theses, Projects, and Dissertations

Fresh water treatment and conservation is of great importance in a society with a growing population. Ensuring water safety is a crucial task for water treatment plants. Advances in science and technology have allowed for the testing and study of potentially harmful side substances produced by water sanitation methods, one of those substances is cyanide (-CN). Previous research correlated a significant increase of cyanide levels in effluent water sanitized with a chlorination method. Research has also proposed a mechanism for the formation of cyanogen chloride (CNCl) from reactions with amino acids during the chlorination process. Flow injection analysis was chosen ...


Fabrication Of Specialized Scintillators For Nuclear Security Applications, Cordell James Delzer 2021 University of Tennessee, Knoxville

Fabrication Of Specialized Scintillators For Nuclear Security Applications, Cordell James Delzer

Doctoral Dissertations

Radiation detectors are important for a variety of fields including medical imaging, oil drilling, and nuclear security. Within nuclear security, they can serve a multitude of purposes whether that be imaging, localization, isotopic identification, or even just activity measurement. Even without directly seeing a nuclear material it is often able to notice their existence without a detector. Scintillators make up an important part of these detectors due to their large intrinsic efficiency, low cost, large volume, and relatively low upkeep. Due to the importance of the large number of purposes these scintillators may be used for, it can often be ...


Bridging The 12-6-4 Model And The Fluctuating Charge Model, Pengfei Li 2021 Loyola University Chicago

Bridging The 12-6-4 Model And The Fluctuating Charge Model, Pengfei Li

Chemistry: Faculty Publications and Other Works

Metal ions play important roles in various biological systems. Molecular dynamics (MD) using classical force field has become a popular research tool to study biological systems at the atomic level. However, meaningful MD simulations require reliable models and parameters. Previously we showed that the 12-6 Lennard-Jones nonbonded model for ions could not reproduce the experimental hydration free energy (HFE) and ion-oxygen distance (IOD) values simultaneously when ion has a charge of +2 or higher. We discussed that this deficiency arises from the overlook of the ion-induced dipole interaction in the 12-6 model, and this term is proportional to 1/r ...


Structure And Reactivity Of The First Row Transition Metals Bearing Redox-Active Ligands And Tunable H-Bonding Interactions, KHASHAYAR RAJABIMOGHADAM 2021 Southern Methodist University

Structure And Reactivity Of The First Row Transition Metals Bearing Redox-Active Ligands And Tunable H-Bonding Interactions, Khashayar Rajabimoghadam

Chemistry Theses and Dissertations

Metalloenzymes, as natural catalysts, can break a reaction with high activation energy to multiple small reactions with lower activation energies; in these small reactions, multiple bonds form and dissociate rapidly, some metalloenzymes use redox-active ligands in their active site to provide the needed electrons for these multiple small reactions. Additionally, in the secondary coordination sphere in the vicinity of the metalloenzymes, the hydrogen bonding interactions facilitate the transfer and interaction of the substrates and the stabilization of the active intermediates. These unique features in metalloenzymes inspired chemists to design molecular models that can partially mimic the structure and reactivity of ...


The Reactivity Of Metal Phosphites: Oxidative Rate Analysis, Jamie Kitchens 2021 Kennesaw State University

The Reactivity Of Metal Phosphites: Oxidative Rate Analysis, Jamie Kitchens

Symposium of Student Scholars

Phosphorous compounds are involved in many of the biomolecular processes deemed fundamental for life. DNA, ATP, and phospholipids are a few of the molecules where phosphates can be found in the body. Phosphates are geochemically characterized by their low solubility and poor reactivity. This has led to the investigation of reaction mechanisms that could lead to the formation of the phosphorous compounds found in organisms. The oxidation of phosphite into phosphate could be how phosphates were introduced to life, due to phosphites being more soluble and more reactive than phosphates. We will present the synthesis and oxidation reactivity of four ...


Cu-Promoted C-H Bond Hydroxylation Inspired By Cu-Dependent Metalloenzymes, Rachel Trammell 2021 Southern Methodist University

Cu-Promoted C-H Bond Hydroxylation Inspired By Cu-Dependent Metalloenzymes, Rachel Trammell

Chemistry Theses and Dissertations

From 2003 to 2015, Schӧnecker and Baran proposed a dinuclear Cu/O2 species in their mechanistic proposal for the hydroxylation of sp3 C-H bonds within their systems (proposed based on yields). Inspired from the site selectivity of this methodology and poor analysis of the mechanism, the first project was inspired to re-examine the sp3 C-H bond hydroxylation by Schrӧnecker and Baran and perform an intensive investigation into understanding how Cu/O2 interact which led us to propose a new mechanism based on the evidence collected (i.e., LCuII-hydroperoxide species that undergoes homolytic O-O bond ...


Suzuki Coupling Catalyzed By (8-(Dimesitylboryl)Quinoline)Palladium(0) Species: A Theoretical Analysis, Haley S. Rust 2021 University of South Dakota

Suzuki Coupling Catalyzed By (8-(Dimesitylboryl)Quinoline)Palladium(0) Species: A Theoretical Analysis, Haley S. Rust

Honors Thesis

The Suzuki reaction is a catalyzed cross-coupling reaction which is of upmost importance in the formation of carbon-carbon (C-C) bonds in modern organic synthesis. Recently a new catalyst including an 8-(dimesitylboryl)quinoline for the coupling of aryl halides with phenylboronic acids was synthetized. We synthesized ligand that includes a frustrated Lewis pair, (quinolin-8-yl)dimesitylborane (DMBQ), complexed it with group X metals (nickel (Ni), palladium (Pd), and platinum (Pt)), and studied the process of oxidative addition with carbon-fluorine (C-F) bonds and activation towards Suzuki coupling. Mayer bond analysis and electron localization function maps showed a bond between the boron center ...


Computational And Experimental Studies Of Functionalized Phenolic Tertiary Phosphine Oxides As Organocatalysts For The Redox-Neutral Mitsunobu Reaction, Sadie Brown 2021 Duquesne University

Computational And Experimental Studies Of Functionalized Phenolic Tertiary Phosphine Oxides As Organocatalysts For The Redox-Neutral Mitsunobu Reaction, Sadie Brown

Electronic Theses and Dissertations

The purpose of this thesis was the identification of a more efficient catalyst analog that could perform the redox-neutral Mitsunobu reaction, which was achieved via two synthetic pathways: elimination-addition and addition-rearrangement. Furthermore, a computational investigation was conducted on the conflicting interpretations of the catalytic cycle. Our research group replicated Houk et al. work, as well as expanded the computations to examine the influence different functional groups had on the ground state and transition state structures. Important ground state and transition state structures were determined, which provided a more energetically favorable pathway of the catalytic cycle. Experimental work demonstrated that both ...


Structure Determination Of Pd2sin (N = 1 - 9) Clusters, Ryan Carlin 2021 Murray State University

Structure Determination Of Pd2sin (N = 1 - 9) Clusters, Ryan Carlin

Honors College Theses

The geometry and relative stability of small Pd2Sin (n = 1 - 9) clusters are determined using the B3LYP hybrid density functional theory method. Candidate structures are identified by the utilization of unbiased global optimization procedures. From the lowest energy geometries, binding energy, fragmentation energy, second-order energy difference, and frontier orbital gap energy are calculated to determine cluster stability. Pd2Sin (n = 8 and 9) adapts new lowest energy geometric configurations that have previously not been considered. Pd2Si5 is determined to have a high relative stability of the clusters within this size range.


Synthesis Of A Zinc Dipyrrin Complex For Photocatalytic Reduction Of Co2, Sylvia Meredith 2021 East Tennessee State University

Synthesis Of A Zinc Dipyrrin Complex For Photocatalytic Reduction Of Co2, Sylvia Meredith

Undergraduate Honors Theses

Zinc dipyrrin complexes have the potential to act as cheap, effective photosensitizers. Synthesizing and studying different types could lead to more efficient solar energy harvesting processes, especially the production of solar fuel. Here, two attempts to synthesize 1,3,7,9-tetraphenyl-5-mesityldipyrromethene are reported and discussed. According to 1H NMR, the first synthesis attempt was not successful. The second synthesis attempt was not purified effectively, so 1H NMR produced inconclusive results. Further purification strategies or alternate synthesis methods are required.


Investigating The Role Of Charge Separation In Triplet State Formation In Zinc Dipyrrin Photosensitizers, Irene Y. Dzaye 2021 East Tennessee State University

Investigating The Role Of Charge Separation In Triplet State Formation In Zinc Dipyrrin Photosensitizers, Irene Y. Dzaye

Electronic Theses and Dissertations

About 85% of the world’s energy is derived from non-renewable sources—coal, petroleum, and natural gas. Solar photocatalysis is one way to potentially generate cheap renewable fuels by harnessing energy from the sun using a photosensitizer and converting it into chemical energy. The efficiency of a photosensitizer depends on its capacity to form a prolonged triplet excited state. Zinc dipyrrin complexes have the potential to be efficient sensitizers for reductive photochemistry, but their ability to form long-lived triplet excited states still needs extensive research. The overall aim of this research is to probe the role charge separation plays in ...


Application Of Titrations For Verification Of Small Molecule Interaction In Relation To Amidoximated Fibers For Uranium Extraction From Seawater, Kc Michael Mote 2021 University of Tennessee, Knoxville

Application Of Titrations For Verification Of Small Molecule Interaction In Relation To Amidoximated Fibers For Uranium Extraction From Seawater, Kc Michael Mote

Masters Theses

Nuclear energy is a promising substitute for fossil fuels due to possessing low carbon emissions and providing scalable base-load power. However, one major drawback of using nuclear fuel as an energy source is that it needs a steady source of uranium. While the most economical method of obtaining uranium is through conventional terrestrial mining of the ore uranite, mining uranium ores is both harmful to the environment and limited by the terrestrial uranium supply, which is estimated at only 100 more years. However, more than 1000× more uranium is dissolved in seawater than is reasonably inferred and assured in terrestrial ...


Periodic Tabletalks: The Elements Never Go Out Of Style, Javier Vela, Emily A. Weiss 2021 Iowa State University

Periodic Tabletalks: The Elements Never Go Out Of Style, Javier Vela, Emily A. Weiss

Chemistry Publications

With the cancelation of the Spring ACS National meeting in 2020—and subsequent in-person meetings—because of the COVID-19 pandemic, the Division of Inorganic Chemistry (DIC) sought new ways to connect with its membership and continue to showcase the fantastic research carried out by inorganic chemists. The DIC executive committee thus initiated monthly Zoom webinars with two speakers each, typically one junior investigator and one more-established researcher, selected with input from each of the DIC subdivisions: Bioinorganic, Coordination, Solid-State, Organometallic, Nanoscience, and Sustainable Energy & Environment.


Progress Towards Synthesis And Characterization Of Bay-Annulated Indigo Chromophores, Katherine Weiss, Denise Femia 2021 La Salle University

Progress Towards Synthesis And Characterization Of Bay-Annulated Indigo Chromophores, Katherine Weiss, Denise Femia

HON499 projects

Through acetylation, N,N’-diacetylindigo was synthesized from indigo. N,N’-diacetylindigo and 2-thiopheneacetyl chloride were combined in an attempt to synthesize 7-thiophenyl bayannulated indigo (BAI). After 1H NMR characterization, it was found that the product was not 7-thiophenyl BAI. A previously synthesized sample of 7-phenyl BAI was purified. UV-VIS absorbance, fluorescence, IR, and 1H NMR were used to characterize the compounds.


Visible Light Generation And Mechanistic Investigation Of High-Valent Metal-Oxo Species Supported By Different Ligands, Seth Ellis Klaine 2021 Western Kentucky University

Visible Light Generation And Mechanistic Investigation Of High-Valent Metal-Oxo Species Supported By Different Ligands, Seth Ellis Klaine

Masters Theses & Specialist Projects

Numerous transition metal catalysts have been designed as biomimetic model compounds for the active site of metalloenzymes found throughout Nature, most notably cytochrome P450 monooxygenases that carry out the oxidative transformations of organic substrates with near-perfect chemo-, regio-, and stereo-selectivity. The primary active oxidants in catalytic and enzymatic cycles are fleeting high-valent metal-oxo intermediates where the oxo ligand can transfer to an organic substrate in a process known as oxygen atom transfer (OAT).

In the present work, porphyrin-manganese(III), salen-chromium(III), and salenmanganese( III) derivatives were successfully synthesized and spectroscopically characterized using 1H NMR and UV-Vis spectroscopies. A facile photochemical ...


Synthesis And Catalytic Oxidation Of Organic Substrates By Light-Harvesting Metalloporphyrins, Christian Alcantar 2021 Western Kentucky University

Synthesis And Catalytic Oxidation Of Organic Substrates By Light-Harvesting Metalloporphyrins, Christian Alcantar

Masters Theses & Specialist Projects

note: Some notation in this abstract may not appear exactly as formatted in the thesis.

In this work, ruthenium, iron, and manganese light-harvesting metalloporphyrins have been successfully synthesized to serve as biomimetic models of the active site of Cytochrome P450 for the development of a green and efficient oxidation catalyst. The covalent introduction of light-harvesting boron-dipyrrin (BODIPY) fluorophores on the porphyrin macrocycle allows for the absorption of a broader range of visible light in addition to that captured by the porphyrin aromatic system alone. It is expected that this core-antenna system will increase the absorbed light energy and transfer it ...


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