Regulation Of Copper Surface Via Redox Reactions For Enhancing Carbon Dioxide Electroreduction,
2019
Key Laboratory for Colloid and Interface Chemistry of State Education Ministry, School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
Regulation Of Copper Surface Via Redox Reactions For Enhancing Carbon Dioxide Electroreduction, Bao-Hua Hang, Jin-Tao Zhang
Journal of Electrochemistry
A large-scale application of fossil fuels has led to excessive emission of carbon dioxide (CO2), resulting in serious environmental issues. A promising path to reducing CO2 emissions is recycling CO2 into valuable chemicals and fuels through an electrochemical process. Herein, the redox reactions between copper (Cu) and ferric chloride (FeCl3) have been utilized to regulate the Cu surface composition and structure, aimed to improve the electrocatalytic activity toward CO2 reduction. Typically, a series of samples (named Cu-1h, Cu-2h, Cu-3h and Cu-4h) were prepared via the redox reactions for various time from 1 to …
Effect Of Morphology Of Fe-N Codoped Carbon Nanomaterial On Electrochemical Reduction Reactions,
2019
University of Chinese Academy of Sciences, Beijing, 100049, China
Effect Of Morphology Of Fe-N Codoped Carbon Nanomaterial On Electrochemical Reduction Reactions, Er-Ling Li, Fa Yang, Ming-Bo Ruan, Ping Song, Wei-Lin Xu
Journal of Electrochemistry
Graphene nanosheets (GS) and carbon nanotubes have been considered as good catalysts candidates for applications in energy conversion and storage. However, hybrids of GS and carbon nanotubes are always formed in transition metal-based nitrogen-doped system, making the system quite complex for exploring the structure-activity relationship. To prepare the catalysts with desired species controllably, we try to adjust the outcomes with the effect of nitrogen on the growth of carbon nanotubes. In this work, a series of Fe-N co-doped carbon hybrid catalysts containing N-doped GS or hybrids of GS/bamboo carbon nanotubes (BCNTs) or BCNTs were obtained with one-step pyrolyzed method. To …
Electrochemical Detection Of 4-Nitrophenol Based On Glassy Carbon Electrode Modified By Tio2Nps/Rgo Composite,
2019
MicroNano System Research Center, Key Lab of Advanced Transducers and Intelligent Control System of the Ministry of Education ＆ College of Information and Computer, Taiyuan University of Technology, Jinzhong 030600, China
Electrochemical Detection Of 4-Nitrophenol Based On Glassy Carbon Electrode Modified By Tio2Nps/Rgo Composite, Lin-Na Jiu, Yong-Qiang Cheng
Journal of Electrochemistry
4-nitrophenol (4-NP) has become factitious pollution, and presented a serious threat to the nature and human health. It is necessary to develop a convenient and fast detection method. In this work, the glassy carbon electrode modified by titanium dioxide nanoparticles (TiO2NPs)/reduced graphene oxide (RGO) composite as an electrochemical sensor was studied for the trace detection of 4-NP. The morphology of the composite was characterized by scanning electron microscopy (SEM). The homogeneous mixing of titanium dioxide nanoparticles and reduced graphene oxide increased the specific surface area of the composite, and facilitated the electrochemical reaction of 4-NP. The electrochemical characteristics …
Preparations And Electrocatalytic Properties Of Cu-Bipy-Btc-Derived Carbon-Based Catalyst For Oxygen Reduction Reaction,
2019
1. The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, School of Environment and Energy, South China University of Technology, Guangzhou 510006, P. R. China; 2. Guangdong Engineering and Technology Research Center for Environmental Nanomaterials, Guangzhou 510006, P. R. China
Preparations And Electrocatalytic Properties Of Cu-Bipy-Btc-Derived Carbon-Based Catalyst For Oxygen Reduction Reaction, Li-Hua Zhang, Jun-Feng Chen, Wan-Tang Huang, Yong-You Hu, Jian-Hua Cheng, Yuan-Cai Chen
Journal of Electrochemistry
Efficient and low-cost oxygen reduction reaction (ORR) electrocatalyst plays a key role for fuel cells. In this paper, ORR active metal organic framework (MOF: Cu-bipy-BTC, bipy = 2,2?-bipyridine, BTC = 1,3,5-tricarboxylate) was prepared using hydrothermal method, and then carbon-based material MOF-800 was obtained from pyrolyzing Cu-bipy-BTC at 800 °C. Scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), nitrogen sorption isotherm and X-ray photolectron spectroscopy (XPS) were used to characterize the morphologies and structures of the catalysts. Linear sweep voltammetry (LSV) and current-time curve (i-t) were adopted to evaluate the electrocatalytic properties of the catalysts. The results …
Single-Layer Oxygen Deficiency Δ-Mno2 For Electrochemical Co2 Reduction,
2019
School of Physics and Electronics, Hunan University, Changsha 410082, China;
Single-Layer Oxygen Deficiency Δ-Mno2 For Electrochemical Co2 Reduction, Yue-Feng Zhang, Jian-Jun Liu, Zeng-Xi Wei, Xin-Xin Tian, Jian-Min Ma
Journal of Electrochemistry
Manganese dioxide (MnO2) has been widely used in catalysis. In addition, since the defect engineering can change the electronic properties of the catalyst, here we have systematically studied electrocatalytic carbon dioxide reduction reaction (CO2RR) on δ-MnO2 with and without oxygen deficiency, denoted as Ov-MnO2 and MnO2, respectively. We calculate the electronic properties and the intermediate of free energy for MnO2 and Ov-MnO2 with the help of spin-polarized density functional theory. By analyzing this result, we can find that the introduction of defects change the δ-MnO2 from semiconducting properties to …
Statuses, Challenges And Strategies In The Development Of Low-Temperature Carbon Dioxide Electroreduction Technology,
2019
Institute for Sustainable Energy/College of Sciences, Shanghai University,99 Shangda Road, Baoshan District, Shanghai, 200444, China
Statuses, Challenges And Strategies In The Development Of Low-Temperature Carbon Dioxide Electroreduction Technology, Xu-Rui Zhang, Xiao-Lin Shao, Jin Yi, Yu-Yu Liu, Jiu-Jun Zhang
Journal of Electrochemistry
Low-temperature carbon dioxide (CO2) electrochemical reduction technology is a hotspot for research and development in recent years as a way to reduce the negative impact of CO2 on the environment and to generate energy storage through converting electricity to low-carbon fuels. Although basic research on catalyst activity, product selectivity, and reaction mechanism has been widely reported, the design and practicality of catalytic stability and corresponding electrochemical reactor systems have not been given sufficient attention and systematic development. In this paper, two important factors affecting the development of CO2 electrochemical reduction technology in low temperature aqueous solution …
Electrocatalytic Reduction Of Carbon Dioxide To Carbon Monoxide Using Cobalt Nitride,
2019
University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
Electrocatalytic Reduction Of Carbon Dioxide To Carbon Monoxide Using Cobalt Nitride, Chen Ma, Peng-Fei Hou, Peng Kang
Journal of Electrochemistry
Electrocatalytic reduction of carbon dioxide (CO2) is a promising method to alleviate global warming issues, although it still faces many challenges. Herein, we report cobalt nitride for electrocatalytic reduction of CO2 to carbon monoxide (CO) in an aqueous electrolyte. A comparison of catalysts with different preparation temperatures and atmospheres suggests that nitrogen doping is critical to improve catalytic activity. For the most active catalyst of 700-Co5.47N/C, the CO current density reached 9.78 mA·cm-2 at potential of -0.7 V vs. RHE. In addition, the CO/H2 ratio could be adjusted from 1:3 to 3:2 by …
Modeling Chemical Reactivity In Aqueous And Organic Systems: From Electronic Structure Methods To Force Field Development,
2019
Louisiana State University and Agricultural and Mechanical College
Modeling Chemical Reactivity In Aqueous And Organic Systems: From Electronic Structure Methods To Force Field Development, Caitlin Gibson Bresnahan
LSU Doctoral Dissertations
Modeling reactivity in chemical systems has evolved dramatically in line with the capabilities of modern computing. Despite the advances in computational ability, the level in which one can model a system depends on a number of factors including the region of reactivity, size of the system, level of sophistication required in the molecular description, and so on. Electronic structure methods allow for a detailed description of the potential energy surface and inherently include all essential physics required for reactivity to occur, however these methods are limited by their computational expense. On the other hand, force fields allow for an atomistic …
The Analysis Of Trifluoromethylbenzimidazole (Tfmbi) Crystals Using Physical Chemistry Techniques To Explain Ferroelectric And Anti-Ferroelectric Properties Of The Compound,
2019
Wayne State University
The Analysis Of Trifluoromethylbenzimidazole (Tfmbi) Crystals Using Physical Chemistry Techniques To Explain Ferroelectric And Anti-Ferroelectric Properties Of The Compound, Kanwar Bhullar
Honors College Theses
Ferroelectrics are a group of materials possessing the unique chemical property of being able to switch their electrical polarity when exposed to an electric field. This property makes ferroelectrics a promising field of study with the potential to impact various future technologies in information and energy storage, as well as quantum mechanics. Understanding molecular structures of ferroelectric (and opposite anti-ferroelectric) materials, and how they relate to the compound’s properties is essential to harnessing the potential these materials carry. The report discusses analysis of anti-ferroelectric material trifluoromethylbenzimidazole (TFMBI), by subjecting the compound to various physical and computational chemistry techniques at varying …
Using An Extended Broken Symmetry Approximation To Characterize Structure And Spectroscopic Properties Of 2fe-2s Clusters,
2019
Duquesne University
Using An Extended Broken Symmetry Approximation To Characterize Structure And Spectroscopic Properties Of 2fe-2s Clusters, Ashlyn M. Koval
Electronic Theses and Dissertations
Iron-sulfur proteins perform a wide variety of biological functions that assist in mediating protein function via electron transfer reactions. The Rieske and mitoNEET iron-sulfur clusters have been shown to undergo proton coupled electron transfer facilitated by a histidine ligand. The protonation state of the histidine residue is key to understanding the mechanism of proton coupled electron transfer. This work reports a study of the 2Fe-2S ferredoxin, Rieske, and mitoNEET clusters using the extended broken symmetry approximation. Calculations were performed on the ferredoxin cluster to establish appropriate methodologies. Calculations were then performed for Rieske and mitoNEET clusters to suggest experiments capable …
Erratum: "Imaging The Three‐Dimensional Orientation And Rotational Mobility Of Fluorescent Emitters Using The Tri‐Spot Point Spread Function",
2019
Washington University in St Louis
Erratum: "Imaging The Three‐Dimensional Orientation And Rotational Mobility Of Fluorescent Emitters Using The Tri‐Spot Point Spread Function", Oumeng Zhang, Jin Lu, Tianben Ding, Matthew D. Lew
Electrical & Systems Engineering Publications and Presentations
In the original paper, a calibration error exists in the image-formation model used to analyze experimental images taken by our microscope, causing a bias in the orientation measurements in Figs. 2 and 3. The updated measurements are shown in Fig. E1. We have also updated the supplementary material for the original article to discuss the revised PSF model and estimation algorithms (supplementary material 2) and show the revised model and measurements (Figs. S1, S3, S7, S8, and S10–S13).
Quantum Chemical Calculations Applied To Somo–Homo Conversion And Vibrationally Averaged Nmr Shielding Parameters,
2019
University of Nebraska-Lincoln
Quantum Chemical Calculations Applied To Somo–Homo Conversion And Vibrationally Averaged Nmr Shielding Parameters, Erik Johnson
Department of Chemistry: Dissertations, Theses, and Student Research
The inversion of frontier orbitals of free radicals was studied using density functional theory calculations in Gaussian 09. Comparisons of images of orbitals in GaussView was used to assess the relative positions of singly occupied and doubly occupied orbitals and to determine which was the highest in energy. A variety of organic free radicals were studied including several radical anions and also a neutral radical. It was found that cross-conjugation appears to be a factor in whether or not molecules show SOMO-HOMO conversion. Cross-conjugation is when two unsaturated groups are conjugated to a third unsaturated group but are not conjugated …
Aerobic Photolysis Mecbl: Structure And Electronic Properties Of Cbl-O-O-Ch3 Intermediate.,
2019
University of Louisville
Aerobic Photolysis Mecbl: Structure And Electronic Properties Of Cbl-O-O-Ch3 Intermediate., Aida Bazarganpour
Electronic Theses and Dissertations
The photolysis of methylcobalamin (coenzyme B12) results in homolytic cleavage of the Co-C bond, forming cob(II)alamin and the Co(II)/CH3 radical pair (RP) which further react with O2 to form the intermediate (R-O-O-Cbl) that involves in the aerobic photolysis. It has been suggested that the key intermediate (R-O-O-Cbl) involves in aerobic photolysis is the insertion of O2 between the Co-C bond. Clearly, the exposure of light is needed to induce the activation Co-C bond for generating the Co(II)/CH3 radical pair (RP). The intermediate (R-O-O-Cbl) undergoes further decomposition to aldehyde as the final product of aerobic …
Computational Studies Of Thermal Properties And Desalination Performance Of Low-Dimensional Materials,
2019
University of Nebraska-Lincoln
Computational Studies Of Thermal Properties And Desalination Performance Of Low-Dimensional Materials, Yang Hong
Department of Chemistry: Dissertations, Theses, and Student Research
During the last 30 years, microelectronic devices have been continuously designed and developed with smaller size and yet more functionalities. Today, hundreds of millions of transistors and complementary metal-oxide-semiconductor cells can be designed and integrated on a single microchip through 3D packaging and chip stacking technology. A large amount of heat will be generated in a limited space during the operation of microchips. Moreover, there is a high possibility of hot spots due to non-uniform integrated circuit design patterns as some core parts of a microchip work harder than other memory parts. This issue becomes acute as stacked microchips get …
Self-Assembly, Integration, Characterizations And Applications Of Plasmonic And Excitonic Nanomaterials,
2019
University of New Mexico
Self-Assembly, Integration, Characterizations And Applications Of Plasmonic And Excitonic Nanomaterials, Bijesh Kafle
Chemistry and Chemical Biology ETDs
Plasmon on metal nanoparticles can efficiently confine, amplify light at the nanoscale. This property is beneficial for different applications such as harvesting energy of the broad solar spectrum, highly sensitive spectroscopy, photocatalysis, and many other optoelectronic applications. For plasmonic applications, it is necessary to understand the fundamental physical properties of the individual, coupled plasmonic nanomaterials, and their interaction with the surrounding environment, which is not fully understood yet. In this dissertation, the chemical and optical interaction in plasmonic interfaces has been investigated. Plasmon-enhanced photochemistry of p-aminothiophenol as a model molecule is investigated using highly sensitive surface-enhanced Raman spectroscopy (SERS). The …
Stereodynamical Control Of A Quantum Scattering Resonance In Cold Molecular Collisions,
2019
Universidad de Salamanca
Stereodynamical Control Of A Quantum Scattering Resonance In Cold Molecular Collisions, Pablo G. Jambrina, James F.E. Croft, Hua Guo, Mark Brouard, Balakrishnan Naduvalath, F. Javier Aoiz
Chemistry and Biochemistry Faculty Research
Cold collisions of light molecules are often dominated by a single partial wave resonance. For the rotational quenching of HD (v=1, j=2) by collisions with ground state para-H2, the process is dominated by a single L=2 partial wave resonance centered around 0.1 K. Here, we show that this resonance can be switched on or off simply by appropriate alignment of the HD rotational angular momentum relative to the initial velocity vector, thereby enabling complete control of the collision outcome.
Geometric Phase Effects In Ultracold Chemical Reactions,
2019
Los Alamos National Laboratory
Geometric Phase Effects In Ultracold Chemical Reactions, Brian K. Kendrick, Balakrishnan Naduvalath
Chemistry and Biochemistry Faculty Research
The role of the geometric phase effect in chemical reaction dynamics has long been a topic of active experimental and theoretical investigations. The topic has received renewed interest in recent years in cold and ultracold chemistry where it was shown to play a decisive role in state-to-state chemical dynamics. We provide a brief review of these developments focusing on recent studies of O + OH and hydrogen exchange in the H + H2 and D + HD reactions at cold and ultracold temperatures. Non-adiabatic effects in ultracold chemical dynamics arising from the conical intersection between two electronic potential energy surfaces …
Simulations Of Strong-Field Ionization In Molecules Using Tuned Range-Separated Time-Dependent Density Functional Theory,
2019
Louisiana State University and Agricultural and Mechanical College
Simulations Of Strong-Field Ionization In Molecules Using Tuned Range-Separated Time-Dependent Density Functional Theory, Adonay Sissay
LSU Doctoral Dissertations
Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this dissertation, we develop a time dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating …
Using Forensics To Introduce Ir Spectroscopy & Molecular Modeling,
2019
Illinois Mathematics and Science Academy
Using Forensics To Introduce Ir Spectroscopy & Molecular Modeling, Joseph T. Golab
Faculty Publications & Research
A student activity is reported that analyzes “medical evidence” with experimental and computational methods. The lesson demonstrates benefits of solving practical problems with integrated tools.
A Simple And Effective Way To Overcome Carbon Monoxide Poisoning Of Platinum Surfaces In Direct Formic Acid Fuel Cells,
2019
The British University in Egypt
A Simple And Effective Way To Overcome Carbon Monoxide Poisoning Of Platinum Surfaces In Direct Formic Acid Fuel Cells, Yaser M. Asal Mr., Islam M. Al-Akraa Dr, Sohair A. Darwish Ms
Chemical Engineering
A glassy carbon (GC) electrode modified with multi-walled carbon nanotubes (MWCNTs) and platinum nanoparticles (PtNPs), Pt/MWCNTs-GC, has been introduced for formic acid electro-oxidation (FAO). A similar loading of PtNPs has been conserved for a proper comparison between the Pt/MWCNTs-GC and the unmodified Pt/GC electrodes. The modification with MWCNTs could enhance the loading of PtNPs onto the GC electrode in a way that minimizes its agglomeration and increases its dispersion in the CNTs network. This not only increases the surface area exposed to the reaction but also interrupts the contiguity of the Pt active sites minimizing the adsorption of the poisoning …
