Open Access. Powered by Scholars. Published by Universities.®

Physical Chemistry Commons

Open Access. Powered by Scholars. Published by Universities.®

4,605 Full-Text Articles 10,500 Authors 687,808 Downloads 157 Institutions

All Articles in Physical Chemistry

Faceted Search

4,605 full-text articles. Page 7 of 137.

Additivity Of Diene Substituent Gibbs Free Energy Contributions For Diels–Alder Reactions Between Me2c=Cme2 And Substituted Cyclopentadienes, Thomas M. Gilbert, Austin S. Flemming, Brendan C. Dutmer 2023 Northern Illinois University

Additivity Of Diene Substituent Gibbs Free Energy Contributions For Diels–Alder Reactions Between Me2c=Cme2 And Substituted Cyclopentadienes, Thomas M. Gilbert, Austin S. Flemming, Brendan C. Dutmer

Faculty Peer-Reviewed Publications

Systematic computational studies of pericyclic Diels–Alder reactions between (H3C)2C═C(CH3)2, 1, and all permutations of substituted cyclopentadienes c-C5R1R2R3R4R5aR5b (R = H, CH3, CF3, F) allowed isolation of substitutional effects on Gibbs free energy barrier heights and reaction Gibbs free energies. “Average Substitution Gibbs Free Energy Correction” ΔGASC#‡/ΔGASC# values for each substituent in each position appeared to be additive. Substituent effects on barriers showed interesting contrasts. Methyl substitution at positions 5a and 5b increased barriers significantly, while substitution at all other positions had essentially no impact. In contrast, fluoro substitution at positions 5a and 5b lowered barriers more than substitution at other …


Determining Bond Strengths And Dissociation Dynamics Of Diatomic Metal-Containing Ions By Photofragment Imaging, Schuyler P. Lockwood 2023 University of Massachusetts Amherst

Determining Bond Strengths And Dissociation Dynamics Of Diatomic Metal-Containing Ions By Photofragment Imaging, Schuyler P. Lockwood

Doctoral Dissertations

Studies of simple metal ion – ligand complexes have primarily focused on understanding their roles in activating C-H and C-C bonds. However, data are often lacking on the fundamental properties of these species, which can have unusual bond orders and cluttered electronic structures with many states of multi-reference character, complicating their treatment in theoretical studies. Experimental work determining high-precision bond energies, ground state identities and excited state dynamics of a wider variety of metal-containing ions is needed to establish a robust set of well-characterized benchmark molecules. This work describes studies of the energetics and dynamics of several MX+ species, …


Scanning Probe And Spectroscopic Investigations Of Polarization-Driven Electronic Interactions At The Inorganic/Organic Interface Of 2d Materials, Nicholas Hight-Huf 2023 University of Massachusetts Amherst

Scanning Probe And Spectroscopic Investigations Of Polarization-Driven Electronic Interactions At The Inorganic/Organic Interface Of 2d Materials, Nicholas Hight-Huf

Doctoral Dissertations

My thesis focuses on understanding the changes in electronic properties of two-dimensional materials produced by surface interactions not limited to charge exchange. Recent work from our group demonstrated that both small molecules and polymers can function as effective charge dopants for monolayered 2D materials such as MoS2 and graphene, changing the Fermi energy by either donating or accepting electron density to/from the 2D material. Additionally, the underlying support material was found to play a significant role, where higher dielectric constant supports result in larger magnitude of Fermi energy shift of the 2D material because less of the dopant interaction …


Diffractive Imaging Of Laser Induced Molecular Reactions With Kiloelectron-Volt Ultrafast Electron Diffraction, Yanwei Xiong 2023 University of Nebraska–Lincoln

Diffractive Imaging Of Laser Induced Molecular Reactions With Kiloelectron-Volt Ultrafast Electron Diffraction, Yanwei Xiong

Department of Physics and Astronomy: Dissertations, Theses, and Student Research

Capturing the structural changes during a molecular reaction with ultrafast electron diffraction (UED) requires a high spatiotemporal resolution and sufficiently high signal-to-noise to record the signals with high fidelity. In this dissertation, I have focused on the development of a tabletop gas phase keV-UED setup with a femtosecond temporal resolution. A DC electron gun was employed to generate electron pulses with a high repetition rate of 5 kHz. The space charge effect in the electron pulse was ameliorated by compressing the 90 keV electron pulse longitudinally with a time varying electric field in an RF cavity. The velocity mismatch between …


Modeling Excited State Processes In Molecular Aggregates By Constructing An Adaptive Basis For The Hierarchy Of Pure States, Leonel Varvelo 2023 Southern Methodist University

Modeling Excited State Processes In Molecular Aggregates By Constructing An Adaptive Basis For The Hierarchy Of Pure States, Leonel Varvelo

Chemistry Theses and Dissertations

Simulating excitation energy transfer (EET) in molecular materials is of crucial importance for the development of and understanding of materials such as organic photovoltaics and photosynthetic systems and further development of novel materials. The Hierarchy of Pure States (HOPS) is an exact framework for the time evolution of an open quantum system in which a hierarchy of stochastic wave functions are propagated in time. The adaptive HOPS (adHOPS) method achieves size-invariant scaling with the number of simulated molecules for sufficiently large aggregates by using an adaptive basis that moves with the excitation through the material. To demonstrate the power of …


Bimetallic Compound Catalysts With Multiple Active Centers For Accelerated Polysulfide Conversion In Li-S Batteries, Wu-Xing Hua, Jing-Yi Xia, Zhong-Hao Hu, Huan Li, Wei Lv, Quan-Hong Yang 2023 Tianjin Key Laboratory of Advanced Carbon and Electrochemical Energy Storage, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China

Bimetallic Compound Catalysts With Multiple Active Centers For Accelerated Polysulfide Conversion In Li-S Batteries, Wu-Xing Hua, Jing-Yi Xia, Zhong-Hao Hu, Huan Li, Wei Lv, Quan-Hong Yang

Journal of Electrochemistry

Practical applications of lithium-sulfur (Li-S) batteries are hindered mainly by the low sulfur utilization and severe capacity fading derived from the polysulfide shuttling. Catalysis is an effective remedy to those problems by promoting the conversion of polysulfides to reduce their accumulation in the electrolyte, which needs the catalyst to have efficient adsorption ability to soluble polysulfides and high activity for their conversion. In this work, we have proposed a bimetallic compound of NiCo2S4 anchored onto sulfur-doped graphene (NCS@SG) to fabricate a catalytic interlayer for Li-S batteries. Compared to CoS, the NiCo2S4 demonstrated much higher …


A Review On Solid-State Li-S Battery: From The Conversion Mechanism Of Sulfur To Engineering Design, Huan-Huan Jia, Chen-Ji Hu, Yi-Xiao Zhang, Li-Wei Chen 2023 School of Chemistry and Chemical Engineering, Frontiers Science Center for Transformative Molecules, Shanghai Electrochemical Energy Device Research Center (SEED) and in-situ Center for Physical Sciences, Shanghai Jiao Tong University, Shanghai 200240, P. R. China

A Review On Solid-State Li-S Battery: From The Conversion Mechanism Of Sulfur To Engineering Design, Huan-Huan Jia, Chen-Ji Hu, Yi-Xiao Zhang, Li-Wei Chen

Journal of Electrochemistry

Lithium-sulfur (Li-S) batteries attract sustained attention because of their ultrahigh theoretical energy density of 2567 Wh·kg–1 and the actual value over 600 Wh·kg–1. Solid-state Li-S batteries (SSLSBs) emerge in the recent two decades because of the enhanced safety when compared to the liquid system. As for the SSLSBs, except for the difference in the conversion mechanism induced by the cathode materials themselves, the physical-chemical property of solid electrolytes (SEs) also significantly affects their electrochemical behaviors. On account of various reported Li-S batteries, the advantages and disadvantages in performance and the failure mechanism are discussed in this review. …


Coni-Based Bimetal-Organic Framework Derived Carbon Composites Multifunctionally Modified Separators For Lithium-Sulfur Batteries, Yan-Jie Wang, Hong-Yu Cheng, Ji-Yue Hou, Wen-Hao Yang, Rong-Wei Huang, Zhi-Cong Ni, Zi-Yi Zhu, Ying Wang, Ke-Yi Wei, Yi-Yong Zhang, Xue Li 2023 National and Local Joint Engineering Laboratory for Lithium-Ion Batteries and Materials Preparation Technology, Key Laboratory of Advanced Battery Materials of Yunnan Province, Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China

Coni-Based Bimetal-Organic Framework Derived Carbon Composites Multifunctionally Modified Separators For Lithium-Sulfur Batteries, Yan-Jie Wang, Hong-Yu Cheng, Ji-Yue Hou, Wen-Hao Yang, Rong-Wei Huang, Zhi-Cong Ni, Zi-Yi Zhu, Ying Wang, Ke-Yi Wei, Yi-Yong Zhang, Xue Li

Journal of Electrochemistry

The commercial application of lithium-sulfur batteries (LSB) is still limited by the irreversible capacity fading caused by the shuttle of lithium polysulfides (LIPS). To address this issue, a bimetal (nickel, cobalt)-organic framework (MOF) derived carbon, (Ni, Co)/C, was prepared to modify the separator. The multifunctionally modified separator effectively captures LIPS, ensuring the stability and reversibility of sulfur fixation, while providing catalytic activity and improving ionic conductivity. The cobalt metal has a larger coordination number, more pore structure distribution, larger specific surface area, more surface C=O, and smaller particle size to achieve a large and rapid chemical sulfur fixation. The high …


Recent Research Progresses Of Solid-State Lithium-Sulfur Batteries, Yu Luo, Ru-Qin Ma, Zheng-Liang Gong, Yong Yang 2023 State Key Laboratory for Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China

Recent Research Progresses Of Solid-State Lithium-Sulfur Batteries, Yu Luo, Ru-Qin Ma, Zheng-Liang Gong, Yong Yang

Journal of Electrochemistry

All solid-state lithium-sulfur batteries (ASSLSBs) are considered to be one of the most promising next-generation energy storage systems, due to the promises of high energy density and safety. Although the use of solid-state electrolytes could effectively suppress the "shuttle effect" and self-discharge of the conventional liquid lithium-sulfur (Li-S) battery, the commercialization of ASSLSBs has been seriously hampered by the electrolyte degradation, electrode/electrolyte interfacial deterioration, electrochemo-mechanical failure, lithium dendrite growth and electrode pulverization, etc. This paper provides a comprehensive review of recent research progresses on the solid-state electrolytes, sulfur-containing composite cathodes, lithium metal and lithium alloy anodes, and electrode/electrolyte interfaces in …


Preface To The Special Issue On Lithium-Sulfur Batteries, Jia-Jia Chen, Ren-Jie Chen, Zhong Jin 2023 College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China

Preface To The Special Issue On Lithium-Sulfur Batteries, Jia-Jia Chen, Ren-Jie Chen, Zhong Jin

Journal of Electrochemistry

No abstract provided.


Synthesis And Characterization Of New Azo Dyes Derived From Acyclovir And Sulfamethoxazole And Study Their Biological Activity, Abdul Rahman Y. Wahoud, Thanaa Shriteh, Ali Yousef, Mohammad Mazen Kondakji 2023 Hadhrahout University

Synthesis And Characterization Of New Azo Dyes Derived From Acyclovir And Sulfamethoxazole And Study Their Biological Activity, Abdul Rahman Y. Wahoud, Thanaa Shriteh, Ali Yousef, Mohammad Mazen Kondakji

Hadhramout University Journal of Natural & Applied Sciences

In this research, two new azo dyes, 9-(2-Hydroxy-ethoxymethyl)-2-(2-hydroxy5nitrophenylazo)-1,9-dihydro-purin-6-one and 4-(2-Hydroxy-napHthalen-1-ylazo)-N-(5-methyl-isoxazol-3-yl)-benzenesulfonamide, derived from Acyclovir and Sulfamethoxazole was synthesized. The first dye synthesis was started by diazation of acyclovir, then combined with 4-nitrophenol activated with potassium hydroxide 10%, yielding 80%, and its purity was verified by thin layer chromatography (TLC). The second dye synthesis was started by diazation of Sulfamethoxazole then combined with β-naphthol activated with potassium hydroxide 10%, yielding 87%, and its purity was verified by thin layer chromatography (TLC). The identity of the resulting pigments was determined based on spectroscopic methods such as infrared spectroscopy, proton nuclear magnetic resonance spectrum …


Preface To Special Issue On Electrocatalysis And Electrosynthesis, Fang-Yi Cheng, Shuang-Yin Wang, Tian-Hua Zhou 2023 College of Chemistry, Nankai University, Tianjin 30071, China

Preface To Special Issue On Electrocatalysis And Electrosynthesis, Fang-Yi Cheng, Shuang-Yin Wang, Tian-Hua Zhou

Journal of Electrochemistry

No abstract provided.


Advances And Challenges On Cathode Catalysts For Lithium-Oxygen Batteries, Bo Wen, Zhuo Zhu, Fu-Jun Li 2023 Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Renewable Energy Conversion and Storage Center (RECAST), College of Chemistry, Nankai University, Tianjin 300071, China;

Advances And Challenges On Cathode Catalysts For Lithium-Oxygen Batteries, Bo Wen, Zhuo Zhu, Fu-Jun Li

Journal of Electrochemistry

Aprotic lithium-oxygen batteries (LOBs) with high theoretical energy density have received considerable attention over the past years. However, the oxygen reduction reaction (ORR)/oxygen evolution reaction (OER) at cathodes suffer from slow kinetics for large overvoltages in LOBs. Significant advances on catalysts have been achieved to accelerate cathode kinetics, but understanding on the formation/decomposition processes of Li2O2 is limited. Herein, this review highlights the fundamental understanding of the correlation between catalysts and formation/decomposition of Li2O2. Various types of cathode catalysts are discussed to reveal the mechanism of formation/decomposition of Li2O2, aiming to present the …


Recent Advances In Anode Materials Of Solid Oxide Electrolysis Cells, Geng Zou, Wei-Cheng Feng, Yue-Feng Song, Guo-Xiong Wang 2023 State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China

Recent Advances In Anode Materials Of Solid Oxide Electrolysis Cells, Geng Zou, Wei-Cheng Feng, Yue-Feng Song, Guo-Xiong Wang

Journal of Electrochemistry

Solid oxide electrolysis cell (SOEC) as an electrochemical energy conversion device has attracted increasing attention due to its large current density, high Faradaic efficiency and energy efficiency. Oxygen evolution reaction at the anode, a four-electron transfer process, is an important half-reaction for SOEC, which contributes to the main polarization resistance and consumes most electric energy during the electrolysis process. Hence, designing anode materials with high activity and stability is crucial for the performance improvement and practical application of SOEC. Recently, some advances have been made in the development of high-performance anode. In the current review, the mechanisms for CO2 …


Anodic Electrocatalysis Of Glycerol Oxidation For Hybrid Alkali/Acid Electrolytic Hydrogen Generation, Xin Feng, Bo-Wen Liu, Ke-Xin Guo, Lin-Feng Fan, Gen-Xiang Wang, Su-Qin Ci, Zhen-Hai Wen 2023 Key Laboratory of Jiangxi Province for Persistent Pollutants Control, National-Local Joint Engineering Research Center of Heavy Metals Pollutants Control and Resource Utilization and Resources Recycle, Nanchang Hangkong University, Nanchang 330063, Jiangxi, China;CAS Key Laboratory of Design and Assembly of Functional Nanostructures, and Fujian Key Laboratory of Nanomaterials, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China

Anodic Electrocatalysis Of Glycerol Oxidation For Hybrid Alkali/Acid Electrolytic Hydrogen Generation, Xin Feng, Bo-Wen Liu, Ke-Xin Guo, Lin-Feng Fan, Gen-Xiang Wang, Su-Qin Ci, Zhen-Hai Wen

Journal of Electrochemistry

Electrolytic hydrogen production is heavily restricted by high-energy consumption majorly due to the relatively high potential of anodic oxygen evolution reaction (OER). Development of OER-alternative reaction at the anode has been recently proposed as a promising pathway to address the associated issues. In this work, we report a hybrid acid/alkali dual-electrolyte electrolyzer by coupling acidic hydrogen evolution reaction (HER) using commercial Pt/C cathode with alkaline Electrocatalytic glycerol oxidation (GOR) which is implemented by developing a nickel foam (NF) supporting Co3O4 nanosheets anode that shows low overpotential and high selectivity toward GOR for formate production. The hybrid acid/alkali …


Highly Dispersed Pt Nanoparticles Root In Single-Atom Fe Sites In Ldhs Toward Efficient Methanol Oxidation, Qing-Cheng Meng, Lin-Bo Jin, Meng-Ze Ma, Xue-Qing Gao, Ai-Bing Chen, Dao-Jin Zhou, Xiao-Ming Sun 2023 State Key Laboratory of Chemical Resource Engineering, Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China;

Highly Dispersed Pt Nanoparticles Root In Single-Atom Fe Sites In Ldhs Toward Efficient Methanol Oxidation, Qing-Cheng Meng, Lin-Bo Jin, Meng-Ze Ma, Xue-Qing Gao, Ai-Bing Chen, Dao-Jin Zhou, Xiao-Ming Sun

Journal of Electrochemistry

Active and durable electrocatalysts for methanol oxidation reaction are of critical importance to the commercial viability of direct methanol fuel cell, which has already attracted growing popularities. However, current methanol oxidation electrocatalysts fall far short of expectations and suffer from excessive use of noble metal, mediocre activity, and rapid decay. Here we report the Pt anchored on NiFe-LDHs surface hybrid for stable methanol oxidation in alkaline media. Based on the high intrinsic methanol oxidation activity of Pt nanoparticles, the substrates NiFe-LDHs further enhanced anti-poisoning ability and maintained unaffected stability after 200,000 s cycle test compared to commercial Pt/C catalyst. The …


Characterization Of Deposited Copper Oxide Films On Copper Substrates, Millicent Castillo 2023 The University of Western Ontario

Characterization Of Deposited Copper Oxide Films On Copper Substrates, Millicent Castillo

Electronic Thesis and Dissertation Repository

The deposition of copper oxide films on copper substrates was investigated by the electrochemical, thermal, and hydrothermal oxidation of copper. The formed oxides were characterized using various surface analytical techniques to determine the film’s morphology, composition, and thickness. The results show that by growing oxides electrochemically, a duplex layer composing of CuO and Cu2O film was formed on the copper surface, having characteristics of being porous and possessing needle-like structures. An oxide film composed of CuO and Cu2O, which shows minimal porosity and possess mixtures of crystalline and non-crystalline structures, is formed on the copper surface …


Minimal Auxiliary Basis Set Approach For The Electronic Excitation Spectra Of Organic Molecules, Zehao Zhou, Shane M. Parker 2023 Case Western Reserve University

Minimal Auxiliary Basis Set Approach For The Electronic Excitation Spectra Of Organic Molecules, Zehao Zhou, Shane M. Parker

Faculty Scholarship

We report a minimal auxiliary basis model for time-dependent density functional theory (TDDFT) with hybrid density functionals that can accurately reproduce excitation energies and absorption spectra from TDDFT while reducing cost by about \change{two} orders of magnitude. Our method, dubbed TDDFT-ris, employs the resolution-of-the-identity technique with just one $s$-type auxiliary basis function per atom for the linear response operator, where the Gaussian exponents are parametrized across the periodic table using %using tabulated atomic radii with a single global scaling factor. By tuning on a small test set, we determine a single functional-independent scale factor that balances errors in excitation energies …


Nanoscale Imaging Of Electrocatalytic Nanomaterials By High-Resolution Scanning Electrochemical Microscopy, Xiang Wang 2023 The Graduate Center, City University of New York

Nanoscale Imaging Of Electrocatalytic Nanomaterials By High-Resolution Scanning Electrochemical Microscopy, Xiang Wang

Dissertations, Theses, and Capstone Projects

Numerous insights of the structure–electrochemical activity relationship of nanocatalysts have been obtained by using macroscopic electrochemical measurements over the last several decades. However, signals measured by large electrodes are inevitably averaged out of many nanocatalysts, non-uniformed sizes, uneven morphologies, and multiple crystallographic facets. Over the last ten years, Scanning Electrochemical Microscopy (SECM) has advanced electrochemical measurements toward micro- to nanoscale level at a high spatial resolution. The advantages of using nanoelectrode in SECM include fast mass transfer of reactive species, dominated radial diffusion pattern, small double layer capacitance and small RC constant. In this thesis, high-resolution SECM is applied to …


Preface To Special Issue: Electrocatalysis And Electrosynthesis (Ⅰ), Fang-Yi Cheng, Shuang-Yin Wang, Tian-Hua Zhou 2023 1. College of Chemistry, Nankai University, Tianjin 30071, China

Preface To Special Issue: Electrocatalysis And Electrosynthesis (Ⅰ), Fang-Yi Cheng, Shuang-Yin Wang, Tian-Hua Zhou

Journal of Electrochemistry

No abstract provided.


Digital Commons powered by bepress