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Full-Text Articles in Chemistry
Computational Investigation Of Mononuclear Iron Water Oxidation Catalyst Design, Kristal Stevens, Emily Jarvis
Computational Investigation Of Mononuclear Iron Water Oxidation Catalyst Design, Kristal Stevens, Emily Jarvis
Chemistry and Biochemistry Faculty Works
Hydrogen production from non-carbon sources is an essential component of clean and sustainable technology for reducing greenhouse gas emissions from fuels. Water oxidation, which splits water molecules into hydrogen (protons) and molecular oxygen, is a thermodynamically challenging, multistep reaction achieved in photosynthetic organisms via photocatalysis by the Oxygen Evolving Complex (OEC) of Photosystem II. Mononuclear water oxidation catalysts that aim to mimic nature typically rely on heavy, rare metals such as ruthenium and iridium. Replacing these metals with iron is particularly appealing because it is abundant, benign, and inexpensive. We use density functional theory to characterize the catalytic ability of …
The Synthesis And Characterization Of A Magnetite Nanoparticle With Potent Antibacterial Activity And Low Mammalian Toxicity, Seyedeh Maryamdokht Taimoory, Abbas Rahdar, Mousa Aliahmad, Fardin Sadeghfar, Mohammad Reza Hajinezhad, Mohammad Jahantigh, Parisa Shahbazi, John F. Trant
The Synthesis And Characterization Of A Magnetite Nanoparticle With Potent Antibacterial Activity And Low Mammalian Toxicity, Seyedeh Maryamdokht Taimoory, Abbas Rahdar, Mousa Aliahmad, Fardin Sadeghfar, Mohammad Reza Hajinezhad, Mohammad Jahantigh, Parisa Shahbazi, John F. Trant
Chemistry and Biochemistry Publications
Magnetite has shown some promise as a biomedical material and antibacterial agent; however the benefits are normally only realized when it is used in combination with other metals or drugs. Unfunctionalized magnetite may be a biocompatible alternative. This report discusses the synthesis and potent antibacterial activity, with low associated mammalian organ toxicity, of nanomagnetite particles. Magnetite (Fe3O4) nanoparticles were electrochemically prepared in a green surfactant-free, closed water loop system. These materials, characterized by X-ray diffraction, FTIR, and vibrational magnetometry, also appear contaminated with Fe-O-O-H functionalities. This physical characterization is accompanied by a computational investigation of truncated clusters showing that a …
Time-Resolved Infrared Spectroscopy And Density Functional Theory Study Of Weak Interactions Of Metal Carbonyls And Organic Solvents, Carolyn Evans Sheffield
Time-Resolved Infrared Spectroscopy And Density Functional Theory Study Of Weak Interactions Of Metal Carbonyls And Organic Solvents, Carolyn Evans Sheffield
Theses and Dissertations
Pulsed laser flash photolysis of M(CO)6 (M = Cr, W) in cyclohexane with a small amount of benzene results in three sequential reactions. The first is the photodissociation of the parent to yield a M(CO)5:C6H12 complex, which takes place faster than the time resolution of our experiments. The second reaction is the replacement of the cyclohexane ligand with benzene to form a M(CO)5:C6H6 complex, in which benzene is coordinated to the metal via one side of the ring. This complex then falls apart in solution as M(CO)5 coordinates with a trace impurity in the solution that is likely water. Kinetic …
Temperature Dependence Of The Double Layer Capacitance For The Restricted Primitive Model Of An Electrolyte Solution From A Density Functional Approach, Douglas Henderson, J. Reszko-Zygmunt, Stefan Sokolowski, Dezso Boda
Temperature Dependence Of The Double Layer Capacitance For The Restricted Primitive Model Of An Electrolyte Solution From A Density Functional Approach, Douglas Henderson, J. Reszko-Zygmunt, Stefan Sokolowski, Dezso Boda
Faculty Publications
We apply a different version of the density functional theory, given by Pizio, Patrykiejew, and Sokolowski [J. Chem. Phys. 121, 11957 (2004)], for a nonuniform restricted primitive model of an electrolyte solution to evaluate the temperature dependence of the capacitance of an electric double layer. We show that this theory is capable of reproducing the computer simulation data at a quantitative level. In particular, the reversal of the temperature dependence of the capacitance at low temperatures is predicted. This phenomenon has been difficult to predict from theory. Further, this theory also leads to an accurate description of the double layer …