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Computational Study Of The Reactions Of Heteroatomic Compounds On Ceo2, Suman Bhasker Ranganath 2022 Louisiana State University and Agricultural and Mechanical College

Computational Study Of The Reactions Of Heteroatomic Compounds On Ceo2, Suman Bhasker Ranganath

LSU Doctoral Dissertations

The mechanisms of ambient-temperature reactions of heteroatomic compounds catalyzed by ceria (CeO2), an archetypical reducible oxide, for enzyme mimetics, environmental protection, and chemical synthesis are investigated in this dissertation using theoretical methods. CeO2 is modeled with thermodynamically stable low-index surfaces exposed by commonly studied ceria thin films and nano particles. To understand phosphatase-like dephosphorylation activity, stable adsorption states and surface reactions of model phosphates are examined. Binding of the central P-atom to surface lattice oxygen (Olatt) supplemented by phosphoryl O-Ce interaction is the only stable adsorption state for the un-dissociated molecule. Deprotonation of phosphate monoesters, …


Recent Advances In Electrochemical Kinetics Simulations And Their Applications In Pt-Based Fuel Cells, Ji-Li Li, Ye-Fei Li, Zhi-Pan Liu 2022 1. Collaborative Innovation Center of Chemistry for Energy Material, Key Laboratory of Computational Physical Science (Ministry of Education), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China;

Recent Advances In Electrochemical Kinetics Simulations And Their Applications In Pt-Based Fuel Cells, Ji-Li Li, Ye-Fei Li, Zhi-Pan Liu

Journal of Electrochemistry

Theoretical simulations of electrocatalysis are vital for understanding the mechanism of the electrochemical process at the atomic level. It can help to reveal the in-situ structures of electrode surfaces and establish the microscopic mechanism of electrocatalysis, thereby solving the problems such as electrode oxidation and corrosion. However, there are still many problems in the theoretical electrochemical simulations, including the solvation effects, the electric double layer, and the structural transformation of electrodes. Here we review recent advances of theoretical methods in electrochemical modeling, in particular, the double reference approach, the periodic continuum solvation model based on the modified Poisson-Boltzmann …


Structural Degradation Of Ni-Rich Layered Oxide Cathode For Li-Ion Batteries, Jia-Yi Wang, Sheng-Nan Guo, Xin Wang, Lin Gu, Dong Su 2022 1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;2. School of Information and Optoelectronic Science and Engineering & International Academy of Optoelectronics at Zhaoqing, South China Normal University, Guangzhou 510006, Guangdong, China;

Structural Degradation Of Ni-Rich Layered Oxide Cathode For Li-Ion Batteries, Jia-Yi Wang, Sheng-Nan Guo, Xin Wang, Lin Gu, Dong Su

Journal of Electrochemistry

Nickel(Ni)-rich layered oxide has been regarded as one of the most important cathode materials for the lithium-ion batteries because of its low cost and high energy density. However, the concerns in safety and durability of this compound are still challenging for its further development. On this account, the in-depth understanding in the structural factors determining its capacity attenuation is essential. In this review, we summarize the recent advances on the degradation mechanisms of Ni-rich layered oxide cathode. Progresses in the structure evolution of Ni-rich oxide are carefully combed in terms of inner evolution, surface evolution, and the property under thermal …


Mass Loading Optimization For Ethylene Glycol Oxidation At Different Potential Regions, Sheng-Nan Sun, Zhi-Chuan Xu 2022 1. School of Materials Science and Engineering, Nanyang Technological University, 639798 Singapore;2. Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A*STAR), 138634 Singapore;3. Beijing Innovation Center for Engineering Science and Advanced Technology (BIC-ESAT), Beijing Key Laboratory for Magnetoelectric Materials and Devices (BKL-MMD), School of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, China;

Mass Loading Optimization For Ethylene Glycol Oxidation At Different Potential Regions, Sheng-Nan Sun, Zhi-Chuan Xu

Journal of Electrochemistry

Designing and fabricating the electrocatalysts is attracting more and more attention in recent years due to a global interest in developing techniques for electrochemical energy conversion and storage, as well as elelectro-synthesis of valuable chemicals. The activity is one of the key performance parameters for electrocatalysts, while the observed activity can be affected by mass loading of electrocatalysts. Here, we take cobalt oxide (Co3O4)/graphite paper electrode (Co3O4/GPE) as a model electrode to demon-strate how the mass loading of Co3O4 catalyst influences ethylene glycol (EG) oxidation in alkaline (KOH) by …


Recent Advances In Structural Regulation On Non-Precious Metal Catalysts For Oxygen Reduction Reaction In Alkaline Electrolytes, Xue Wang, Li Zhang, Chang-Peng Liu, Jun-Jie Ge, Jian-Bing Zhu, Wei Xing 2022 1. State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry,Chinese Academy of Sciences, Changchun 130022, Jilin, China;2. University of Science and Technology of China, Hefei 230026, Anhui, China;

Recent Advances In Structural Regulation On Non-Precious Metal Catalysts For Oxygen Reduction Reaction In Alkaline Electrolytes, Xue Wang, Li Zhang, Chang-Peng Liu, Jun-Jie Ge, Jian-Bing Zhu, Wei Xing

Journal of Electrochemistry

Oxygen reduction reaction (ORR) in alkaline electrolytes is an important electrochemical process for metal-air batteries and anion exchange membrane fuel cells (AEMFCs). However, the sluggish kinetics spurs intensive research on searching robust electrocatalysts. Non-precious metal catalysts (NPMCs) that can circumvent the cost and scarcity issues associated with platinum (Pt)-based materials have been pursued and the challenges lie in the performance improvement to rival Pt-based benchmarks. As the composition and structure of the NPMCs have a significant impact on the catalytic performance, precise regulation on the catalyst structure holds great promise to bridge the activity gap between NPMCs and Pt-based benchmarks. …


Facet Dependent Oxygen Evolution Activity Of Spinel Cobalt Oxides, Li-Hua Zhang, Hong-Yuan Chuai, Hai Liu, Qun Fan, Si-Yu Kuang, Sheng Zhang, Xin-Bin Ma 2022 1. Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China;2. Petrochemical Catalyst Lab., Lanzhou Petrochemical Research Center, Petrochemical Research Institute, PetroChina Company Limited, Lanzhou 730060, China;

Facet Dependent Oxygen Evolution Activity Of Spinel Cobalt Oxides, Li-Hua Zhang, Hong-Yuan Chuai, Hai Liu, Qun Fan, Si-Yu Kuang, Sheng Zhang, Xin-Bin Ma

Journal of Electrochemistry

Water splitting is a promising technology to produce clean hydrogen if powered by renewable energies, where oxygen evolution is the rate determining step at an anode. Here we adjust the different crystal planes of the cobalt oxides catalyst to expose more effective active sites through a hydrothermal process, so as to improve the reaction activity for oxygen evolution. The samples were well characterized by TEM, SEM and XRD. Among the three synthetic crystal planes (100), (111) and (110) of spinel cobalt oxides, the (100) crystal plane has the highest intrinsic activity. Combining in-situ infrared and DFT calculations, we …


Selective Co2 Reduction To Formate On Heterostructured Sn/Sno2 Nanoparticles Promoted By Carbon Layer Networks, Xue Teng, Yanli Niu, Shuaiqi Gong, Xuan Liu, Zuofeng Chen 2022 Shanghai Key Lab of Chemical Assessment and Sustainability, School of Chemical Science and Engineering, Tongji University, Shanghai 200092;

Selective Co2 Reduction To Formate On Heterostructured Sn/Sno2 Nanoparticles Promoted By Carbon Layer Networks, Xue Teng, Yanli Niu, Shuaiqi Gong, Xuan Liu, Zuofeng Chen

Journal of Electrochemistry

Tin (Sn)-based materials have emerged as promising electrocatalysts for selective reduction of CO2 to formate, but their overall performances are still limited by electrode structures which govern the accessibility to active sites, the electron transfer kinetics, and the catalytic stability. In this study, the heterostructured Sn/SnO2 nanoparticles dispersed by N-doped carbon layer networks (Sn/SnO2@NC) were synthesized by a melt-recrystallization method taking the low melting point of Sn (m.p. 232oC). The N-doped carbon layer networks derived from polydopamine could attract more electrons on the electrocatalyst, serve as conductive agents and protect the ultrafine nanoparticles from agglomeration and …


Understanding The Photodegradation Mechanism Of Gaseous Acetaldehyde Over Bi2wo6 – Modified Znwo4 Photocatalyst Under Uv Light Irradiation, Mirabbos HOJAMBERDIEV, Ronald VARGAS, Shahlo DAMINOVA, Zuhra KADIROVA 2022 National University of Uzbekistan, Uzbekistan-Japan Innovation Center of Youth, Tashkent, Uzbekistan

Understanding The Photodegradation Mechanism Of Gaseous Acetaldehyde Over Bi2wo6 – Modified Znwo4 Photocatalyst Under Uv Light Irradiation, Mirabbos Hojamberdiev, Ronald Vargas, Shahlo Daminova, Zuhra Kadirova

CHEMISTRY AND CHEMICAL ENGINEERING

Indoor air quality has a significant impact on human health as people spend more time indoors. As a common indoor air pollutant, acetaldehyde is considered toxic when exposed to it for a prolonged period. The aim of this study is the enhancement of the photocatalytic activity of ZnWO4 with a monoclinic wolframite structure for degradation of gaseous acetaldehyde by modifying its surface with Bi2WO6 layered structure. The mechanisms behind the enhanced photocatalytic activity and the pathways for acetaldehyde photodegradation over the Bi2WO6-modified ZnWO4 photocatalyst are discussed.


Modelling Of Reаctive Distillаtion Process For Etherificаtion Reаction, Adham NORKOBILOV, Olimjon MАKSUDOV, Abdulaziz BАKHTIYOROV, Orifjon ZАRIPOV, Abbos ELMАNOV 2022 Shаhrisаbz brаnch of the Tаshkent Сhemicаl-Technologicаl Institute, Shаhrisаbz, Uzbekistаn

Modelling Of Reаctive Distillаtion Process For Etherificаtion Reаction, Adham Norkobilov, Olimjon Mаksudov, Abdulaziz Bаkhtiyorov, Orifjon Zаripov, Abbos Elmаnov

CHEMISTRY AND CHEMICAL ENGINEERING

А reаctive distillаtion system is exаmined to produce for the production of Ethyl tert butyl ether (ETBE) viа etherificаtion of isobutene with ethаnol. Optimizаtion methods using heаt integrаtion аre аlso conducted. The molаr reflux rаtio аnd reboiler duty аre cаlculаted using sensitivity аnаlysis. The bottom streаm with the sаtisfied purity of ETBE is integrаted for heаting the feed streаm to the column. Heаt integrаtion from reаctor heаt to the initiаl feed streаm аnd from bottom streаm of the column to the column inlet streаm with the purpose of аchieving tаrget feed temperаture leаds to high conversion in the reаctive distillаtion …


Synergistic Enhancement Of Formic Acid Electro-Oxidation On Ptxcuy Co-Electrodeposited Binary Catalysts, Yaser M. Asal, Ahmad M. Mohammad, Sayed S. Abd El Rehim, Islam M. Al-Akraa 2022 The British University in Egypt

Synergistic Enhancement Of Formic Acid Electro-Oxidation On Ptxcuy Co-Electrodeposited Binary Catalysts, Yaser M. Asal, Ahmad M. Mohammad, Sayed S. Abd El Rehim, Islam M. Al-Akraa

Chemical Engineering

A propitious binary catalyst composed of Pt and Cu which were electrodeposited simultaneously onto a glassy carbon (GC) substrate was recommended for the formic acid (FA) electro-oxidation reaction (FAOR); the principal anodic reaction in the direct FA fuel cells (DFAFCs). The simultaneous co-electrodeposition of Pt and Cu in the catalyst provided an opportunity to tune the geometric functionality of the catalyst to resist the adsorption of poisoning CO at the Pt surface that represented the major impediment for DFAFCs marketing. The catalytic activity of the catalyst toward FAOR was significantly influenced by the (Pt4+/Cu2+) molar ratio of the electrolyte during …


Design And Fabrication Of Nanostructured Electrodes For Complementary Electrochemical And Photoelectrochemical Water Splitting, Kholoud El Sayed Abousalem 2022 The American University in Cairo AUC

Design And Fabrication Of Nanostructured Electrodes For Complementary Electrochemical And Photoelectrochemical Water Splitting, Kholoud El Sayed Abousalem

Theses and Dissertations

Designing highly active, durable, and nonprecious electrodes for overall water splitting is of urgent scientific importance to realize sustainable hydrogen production. Accordingly, the need to search efficient energy production systems is of crucial necessity. In this thesis, two various systems for sustainable hydrogen production have been reported using electrochemical and photoelectrochemical pathways. In the first part of the thesis, electrochemical water splitting involving both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) has been established. To this end, an innovative approach is demonstrated to synthesize flower-like 3D homogenous trimetallic Mn, Ni, Co phosphide catalysts directly on nickel foam via …


Progress Of Pt-Based Catalysts In Proton-Exchange Membrane Fuel Cells: A Review, Long Huang, Hai-Chao Xu, Bi Jing, Qiu-Xia Li, Wei Yi, Shi-Gang Sun 2022 1. College of chemistry and chemical engineering, Yunnan Normal University, Kunming 650500, Yunnan, China;2. Kunming Institute of Precious Metals, Kunming 650106, Yunnan, China;

Progress Of Pt-Based Catalysts In Proton-Exchange Membrane Fuel Cells: A Review, Long Huang, Hai-Chao Xu, Bi Jing, Qiu-Xia Li, Wei Yi, Shi-Gang Sun

Journal of Electrochemistry

Fuel cells are energy conversion devices that convert chemical energy directly into electricity. It has the advantages of high energy density, high utilization efficiency of fuel, clean and noiseless during working. Among all kinds of fuel cells, proton exchange membrane fuel cells (PEMFCs) are most popular since PEMFCs function at near ambient temperature, while their power densities are higher than those of other fuel cells. Currently, Pt-based nanomaterials are still the unreplaceable catalysts in commercialized PEMFCs. The lack of low-cost and high-performance cathode catalysts is still one of key factors that hampers the commercialization of PEMFCs. In this review, the …


A High-Performance Continuous-Flow Mea Reactor For Electroreduction Co2 To Formate, Pei-Xuan Liu, Lu-Wei Peng, Rui-Nan He, Lu-Lu Li, Jin-Li Qiao 2022 1. College of Environmental Science and Engineering, Donghua University, Shanghai 201620, China;

A High-Performance Continuous-Flow Mea Reactor For Electroreduction Co2 To Formate, Pei-Xuan Liu, Lu-Wei Peng, Rui-Nan He, Lu-Lu Li, Jin-Li Qiao

Journal of Electrochemistry

The electrochemical carbon dioxide reduction reaction (CO2RR) is a promising approach to produce liquid fuels and industrial chemicals by utilizing intermittent renewable electricity for mitigating environmental problems. However, the traditional H-type reactor seriously limits the electrochemical performance of CO2RR due to the low CO2 solubility in electrolyte, and high ohmic resistance caused by the large distance between two electrodes, which is unbeneficial for industrial application. Herein, we demonstrated a high-performance continuous flow membranes electrode assembly (MEA) reactor based on a self-growing Cu/Sn bimetallic electrocatalyst in 0.5 mol·L-1 KHCO3 for converting CO2 to formate. …


Advances Of Phosphide Promoter Assisted Pt Based Catalyst For Electrooxidation Of Methanol, Meng Li, Li-Gang Feng 2022 School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, Jiangsu, China;

Advances Of Phosphide Promoter Assisted Pt Based Catalyst For Electrooxidation Of Methanol, Meng Li, Li-Gang Feng

Journal of Electrochemistry

Transition metal phosphide (TMP), as an ideal catalytic promoter in methanol fuel oxidation, has received increased attention because of its multifunctional active sites, tunable structure and composition, as well as unique physical and chemical properties and efficient multi-composition synergistic effect. Some advances have been made for this catalyst system recently. In the current review, the research progresses of transition metal phosphides (TMPs) in the assisted electrooxidation of methanol including the catalysts fabrication and their performance evaluation for methanol oxidation are reviewed. The promotion effect of TMPs has been firstly presented and the catalyst systems based on the different metal centers …


Oxidative Efficiency Of Ozonation Coupled With Electrolysis For Treatment Of Acid Wastewater, Ze-You Hu, Feng-Yun Xiang, Ji-Qiang Mao, Ya-Lei Ding, Shao-Ping Tong 2022 1. College of Chemical Engineering, State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, Zhejiang University of Technology, Hangzhou 310014, Zhejiang, China;

Oxidative Efficiency Of Ozonation Coupled With Electrolysis For Treatment Of Acid Wastewater, Ze-You Hu, Feng-Yun Xiang, Ji-Qiang Mao, Ya-Lei Ding, Shao-Ping Tong

Journal of Electrochemistry

Establishment of an ozone-based advanced oxidation process (AOPs-O3) for effective treatment of acid wastewater is an important and difficult task. The process of ozonation coupled with electrolysis (electrolysis-ozonation, E-O3) has been reported to effectively degrade pollutants in neutral solution. We studied the efficiency of E-O3 for degradation of acetic acid (HAc, an ozone inert chemical) in acid solution and found that E-O3 had high oxidative efficiency at pH less than 3. For example, 52.2% of 100 mg·L-1 HAc could be removed by E-O3 in 120 min at pH 1.0, but only 2.2% and …


Synthesis Of Lithium-Rich Manganese-Based Layered Cathode Materials And Study On Its Structural Evolution Of First Cycle Overcharge, Chen-Xu Luo, Chen-Guang Shi, Zhi-Yuan Yu, Ling Huang, Shi-Gang Sun 2022 State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China;

Synthesis Of Lithium-Rich Manganese-Based Layered Cathode Materials And Study On Its Structural Evolution Of First Cycle Overcharge, Chen-Xu Luo, Chen-Guang Shi, Zhi-Yuan Yu, Ling Huang, Shi-Gang Sun

Journal of Electrochemistry

Lithium-rich manganese-based cathode materials have become one of promising cathode materials due to their low cost and large discharge specific capacity exceeding 250 mAh·g-1. However, their problems such as low coulombic efficiency of first cycle and apparent voltage decay influence commercialization process. The high charging voltage will cause instability of structure and increase the hidden danger of the battery. Therefore, structural evolution of first cycle at higher voltage needs to be further studied. In this work, the precursor was synthesized by the co-precipitation method, and the lithium-rich manganese-based layered cathode materials were prepared by lithium-mixed and high-temperature sintering, and the …


Controlling The Emission Of Volatile Platinum Oxides To The Vapor Phase In Diesel Oxidation Catalysts, Arnab Ghosh 2022 University of New Mexico - Main Campus

Controlling The Emission Of Volatile Platinum Oxides To The Vapor Phase In Diesel Oxidation Catalysts, Arnab Ghosh

Nanoscience and Microsystems ETDs

Pt-based catalysts are used for the treatment of emissions from vehicles, particularly in Diesel oxidation catalysts (DOCs). Three-way catalysts are treated at temperatures ranging from 950℃-1050℃ while DOCs are aged at 800℃ for 50 hrs. At 800°C, Pt reacts with O2 to form PtO2 which has a high vapor pressure and can be transported through the vapor phase. These accelerated aging conditions lead to the formation of large Pt particles causing a loss of catalytic activity. In this thesis, we used model thin-film catalysts that made it possible to quantify the emission of Pt to the vapor phase …


Effect Of Palladium Loading On Catalytic Properties Of Pd/Gce For The Electro-Oxidation Of Methanol, Formic Acid, And Ethylene Glycol, Islam M. Al-Akraa 2022 The British University in Egypt

Effect Of Palladium Loading On Catalytic Properties Of Pd/Gce For The Electro-Oxidation Of Methanol, Formic Acid, And Ethylene Glycol, Islam M. Al-Akraa

Chemical Engineering

No abstract provided.


A Competent Mwcnt-Grafted Mnox/Pt Nanoanode For The Direct Formic Acid Fuel Cells, Islam M. Al-Akraa, Moutaz M. Mamdouh, Yaser M. Asal, Ahmad M. Mohammad 2022 The British University in Egypt

A Competent Mwcnt-Grafted Mnox/Pt Nanoanode For The Direct Formic Acid Fuel Cells, Islam M. Al-Akraa, Moutaz M. Mamdouh, Yaser M. Asal, Ahmad M. Mohammad

Chemical Engineering

No abstract provided.


Biodiesel Production From Castor Oil: Mixing Optimization During Transestrification, Islam M. Al-Akraa 2022 The British University in Egypt

Biodiesel Production From Castor Oil: Mixing Optimization During Transestrification, Islam M. Al-Akraa

Chemical Engineering

No abstract provided.


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