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Full-Text Articles in Engineering

Economic Feasibility Of A Methanol To Dimethyl Ether Production Process To Avoid Contract Failure Shortfalls From The Covid-19 Pandemic, Jacob Noll, Robert Wasson, Harrison Mckinnis May 2021

Economic Feasibility Of A Methanol To Dimethyl Ether Production Process To Avoid Contract Failure Shortfalls From The Covid-19 Pandemic, Jacob Noll, Robert Wasson, Harrison Mckinnis

Honors Theses

Our team entered the 2021 AVEVA Academic Competition, where teams of undergraduate senior chemical engineering students competed across the country. The competition was composed of two parts: the base case design and the optimization of a chemical process. As part of the competition, our team is acting as the Engineering team for a fictional company that has given us this project. Due to COVID-19, our methanol producing company has lost a contract with a customer, leaving 23,000 tonnes/yr of unclaimed methanol. We have two choices with this methanol: either sell the methanol on the market at the spot price for …


Design Of An Undergraduate Laboratory Experiment Utilizing A Stirred-Tank, Jacketed Bioreactor, Brennen Middleton May 2021

Design Of An Undergraduate Laboratory Experiment Utilizing A Stirred-Tank, Jacketed Bioreactor, Brennen Middleton

Honors Theses

Bioreactors are utilized in many industries, such as the food, alternative fuel, and pharmaceutical industries, to design and manufacture products. Unlike the similar chemical batch reactors utilized in many chemical processing facilities, bioreactor utilization requires engineers to consider a wider range of operating conditions and parameters. This results in a more complex reaction system and controls network. Due to this, it is imperative for chemical and biomedical engineering students to not only understand the theory surrounding these reactor systems, but also understand how to properly design and perform operating procedures with these systems. Thus, it was determined to create an …


Ethylbenzene Production Case Study And Optimization, Brandon Borek May 2021

Ethylbenzene Production Case Study And Optimization, Brandon Borek

Honors Theses

The objective of this project was to investigate the process of producing ethylbenzene from the liquid-phase reaction of ethylene and benzene and perform parametric and topological optimizations to increase the net present value of the production facility. To do so, the base case conditions of the process were modeled and quantified economically followed by an investigation into the existing process to determine conditions that could be altered to improve the economic viability of the project. After optimizing the parametric conditions and topology of the process, the net present value of the project was increased by 305 million dollars to 191 …


Predicting Henry's Law Constants Of Volatile Organic Compounds Present In Bourbon Using Molecular Simulations., Christopher A Abney May 2021

Predicting Henry's Law Constants Of Volatile Organic Compounds Present In Bourbon Using Molecular Simulations., Christopher A Abney

Electronic Theses and Dissertations

Henry’s Law describes the partitioning of molecules into liquid and gas phases at low concentrations. Henry’s Law, which is based upon a species-dependent constant and the gas phase partial pressure, is useful for predicting phase behavior of dilute solutes. However, Henry’s Law constants are difficult to measure experimentally or to predict using structure-property or thermodynamic models. Herein, molecular simulations were used to calculate Henry’s Law constants for 18 volatile organic compounds (VOCs) present in bourbon. The novel simulations analyzed solvation thermodynamics of small organic molecules in 120 proof ethanol. A fast-growth non-equilibrium free energy method was used in which the …


Annealing Of Encapsulated Heavy Metals From Brine Water Utilizing Microwave Enabled Sol-Gel Process, Adam Michael Flynn May 2021

Annealing Of Encapsulated Heavy Metals From Brine Water Utilizing Microwave Enabled Sol-Gel Process, Adam Michael Flynn

Electronic Theses and Dissertations

Various waste encapsulation strategies have been investigated to solidify and stabilize heavy metal wastewater for proper long-term storage. This work aims to enhance a method of novel sol-gel encapsulation of heavy metals from mock brine waters using tetramethyl orthosilicate with the addition of an annealing step at various temperatures in order to reduce leaching of metals from the silica monoliths when exposed to water. The metals tested for encapsulation and leaching were mercury (II) chloride, potassium dichromate, sodium selenite, boric acid, cadmium chloride, and copper (II) acetate. The annealing of the silica monoliths led to an increased degree of for …


Image Analysis Of Charged Bimodal Colloidal Systems In Microgravity., Adam J. Cecil May 2021

Image Analysis Of Charged Bimodal Colloidal Systems In Microgravity., Adam J. Cecil

Electronic Theses and Dissertations

Colloids are suspensions of two or more phases and have been topics of research for advanced, tunable materials for decades. Stabilization of colloids is typically attributed to thermodynamic mechanisms; however, recent studies have identified transport or entropic mechanisms that can potentially stabilize a thermodynamically unstable colloidal system. In this study, suspensions of silsesquioxane microparticles and zirconia nanoparticles were dispersed in a nitric acid solution and allowed to aggregate for 8-12 days in microgravity aboard the International Space Station. The suspensions were subsequently imaged periodically at 2.5x magnification. Due to the inadequacy of existing image analysis programs, the python package “Colloidspy” …


Detecting The Leakage In The Pipeline System Through Flow Parameter Analysis, Hao Fu May 2021

Detecting The Leakage In The Pipeline System Through Flow Parameter Analysis, Hao Fu

Theses and Dissertations

The pipeline is an efficient way to transport oil and gas over long distances. However, leakage can occur when the pipes have been running for a long time. The leak of energy resources will cause economic loss in millions of dollars, pollute the local environment, and result in safety problems. Therefore, the technology of pipeline leak detection is very crucial during the energy transport process.

The goals of the research are to develop mathematical models based on experimental data and CFD simulation to detect single and multiple leaks in a pipeline and/or pipeline system. The new methods use daily recorded …


Ceramic Tiles Production From Cullet And Agricultural Wastes Obtained From Wheat And Sugarcane Cultivation, Mai H. Roushdy May 2021

Ceramic Tiles Production From Cullet And Agricultural Wastes Obtained From Wheat And Sugarcane Cultivation, Mai H. Roushdy

Chemical Engineering

Agricultural wastes are a big source for environmental pollution so it’s a good choice to recycle them so as to get an environmental and economic benefit. The purpose of this research is to determine the possibility of recycling two types of agriculture wastes obtained from wheat and sugarcane cultivation in addition to broken glass (cullet) as raw materials for ceramic wall tiles production. The used agriculture wastes are the agricultural residue obtained from wheat and sugarcane cultivation. The experimental work starts with performing XRF and sieve analysis for all raw materials. Ceramic wall tiles specimens were made with dimensions 110.4 …


Behavior Of Selective Oxygen Functional Groups Upon Hydrothermal Carbonization And Pyrolysis Of Biomass And Their Roles On Selective Applications, Nepu Saha May 2021

Behavior Of Selective Oxygen Functional Groups Upon Hydrothermal Carbonization And Pyrolysis Of Biomass And Their Roles On Selective Applications, Nepu Saha

Theses and Dissertations

Hydrothermal carbonization (HTC) is a thermochemical process where biomass is treated in water under high temperature and corresponding vapor pressure. During HTC, biomass undergoes a series of reactions including hydrolysis, decarboxylation, dehydration, aromatization, and polymerization. As a result, a solid product is produced from biomass after HTC process, which is widely known as hydrochar. Depending on the HTC process conditions, a wide-variety of oxygen-containing groups formed on hydrochar surfaces. Many of these groups could play critical roles in applications such as adsorption, and energy and gas storage, etc. However, not all functional groups are exposed on the surface due to …


Aveva Competition 2021: Dimethyl Ether Production Process, Nicholas Gaouette May 2021

Aveva Competition 2021: Dimethyl Ether Production Process, Nicholas Gaouette

Honors Theses

The following study was conducted to assess the economic and process feasibility of a dimethyl ether (DME) production process. A portion of the methanol produced by an existing facility would be used to produce DME through a dehydration reaction. DME production is being considered as a means to compensate for lost methanol revenue, as methanol prices have recently decreased and an excess supply is present on the open market.

The first milestone in the study was the construction of a working process model within AVEVA Process Simulation. This steady-state process model would provide information essential to further design and optimization …


Design And Analysis Of A Process To Convert Methanol Into Dimethyl Ether, Elisa M. White May 2021

Design And Analysis Of A Process To Convert Methanol Into Dimethyl Ether, Elisa M. White

Honors Theses

A recent economic downturn led to the loss of a contract for a company that sells methanol. The company has two options to recover some of the profit lost from the contract termination. One option is to sell the excess methanol at the spot market price, and the second option is to implement a process to convert the excess methanol into dimethyl ether. This project investigated the implementation of a process to convert the methanol from the lost contract into dimethyl ether. The process was simulated in AVEVA Process Simulation to estimate the size of equipment needed. A toller provided …


Machine Learning Representations For Optimization Of Process Systems, Logan Watts May 2021

Machine Learning Representations For Optimization Of Process Systems, Logan Watts

Chemical Engineering Undergraduate Honors Theses

The optimal operation of chemical processes provides the foundation for optimization problems to determine the most effective way to operate or design a given process. Chemical processes can be represented as nonlinear systems of equations with decision variables, resulting in a problem that can be solved through nonlinear solvers. The downfalls of nonlinear solvers create the need for improved methods of finding globally optimal solutions to the design or operation of a chemical process. The project will seek to evaluate the use of artificial neural networks to approximate nonlinear systems of equations for the purpose of optimizing chemical processes. The …


Peptoid-Functionalized Gold Nanoparticles For Zika Virus Envelope Protein Detection, Meagan Olsen May 2021

Peptoid-Functionalized Gold Nanoparticles For Zika Virus Envelope Protein Detection, Meagan Olsen

Chemical Engineering Undergraduate Honors Theses

Detection and identification of viral pathogens is essential in providing effective and rapid medical treatment. Well-established detection methods can be expensive, slow, and sometimes unable to provide the needed sensitivity and specificity. The Zika virus is one clinically relevant pathogen that cannot be easily identified due to cross-reactivity with other viruses from the same family. Electrochemical sensors enhanced with peptoid-functionalized gold nanoparticles (AuNPs) are an alternative to traditional techniques that offers rapid, accurate, label-free pathogen detection for point-of-care diagnostics. To this end, a peptoid capable of binding to the Zika virus envelope protein was developed and its binding affinity for …


Promotion Of Human Schwann Cell Proliferation Using Heparin/Collagen Coated Nerve Conduits, John Magness May 2021

Promotion Of Human Schwann Cell Proliferation Using Heparin/Collagen Coated Nerve Conduits, John Magness

Chemical Engineering Undergraduate Honors Theses

Often in the aftermath of an injury or surgery, the sense of touch and muscle control is lost in the affected area as nerves are damaged or severed and fail to grow back completely. The regeneration of the nerve cells can be promoted by treating the nerves with nerve conduits. Nerve conduits are hollow cylinders of bio-compatible materials that can be surgically implanted to the disconnected nerve to promote and direct the growth of nerves. The objectives of this research are to investigate the ability of nerve conduits treated with layer-by-layer coatings to promote the growth of Schwann cells, to …


Development Of An Integrated Salt Cartridge-Reverse Electrodialysis (Red) Device To Increase Electrolyte Concentrations Of Human Blood Flow To Power Biomedical Devices, Caroline Campbell May 2021

Development Of An Integrated Salt Cartridge-Reverse Electrodialysis (Red) Device To Increase Electrolyte Concentrations Of Human Blood Flow To Power Biomedical Devices, Caroline Campbell

Chemical Engineering Undergraduate Honors Theses

Emerging technologies in nanotechnology and biomedical sciences have led to an increase in biomedical implantable devices including cardiac pacemakers, artificial organs, drug pumps, and sensors. These devices require continuous stable and reliable power to operate, which creates the demand for the need to find a safe, reliable, and stable power source. A promising avenue for a power source for these devices is a miniaturized reverse electrodialysis (RED) biopower cell design that utilizes the salinity differences between bloodstreams that flow inside the human body. Initial results of the RED system demonstrate that higher gradient salinity differences between streams lead to a …


Garver Industrial Design Project: Designing A Full-Scale Reverse Osmosis Water Treatment Facility For The City Of Lawton, Oklahoma, Kayliana Warden, Marlando Collins, Sandrina Depaz, Reid Eakin, Reed Leasure, Vera Rodriguez May 2021

Garver Industrial Design Project: Designing A Full-Scale Reverse Osmosis Water Treatment Facility For The City Of Lawton, Oklahoma, Kayliana Warden, Marlando Collins, Sandrina Depaz, Reid Eakin, Reed Leasure, Vera Rodriguez

Chemical Engineering Undergraduate Honors Theses

A groundwater treatment facility was designed for Lawton, Oklahoma to address potential water scarcity due to drought conditions in southwest Oklahoma. The facility will produce five million gallons per day (MGD) of treated water. The plant will have the capacity of treating 4,085 gallons per minute of influent water at an 86% recovery. The water to be treated will come from the Arbuckle-Timbered Hills Aquifer. Studies have been conducted around the aquifer to identify the best well site locations.

A centralized treatment facility using reverse osmosis filtration as the main treatment technology has been designed. To prevent reverse osmosis membrane …


Analysis Of Fluid Flow In Redox Flow Batteries, Erfan Asadipour May 2021

Analysis Of Fluid Flow In Redox Flow Batteries, Erfan Asadipour

McKelvey School of Engineering Graduate Student Theses & Dissertations

Redox flow batteries (RFB) hold great potential for large-scale stationary energy storage. However, their low energy density compared to other energy storage systems must improve for feasibility. Electrolyte flow distribution affects current density distribution and providing a uniform current density distribution is one way to improve RFB performance. Additionally, reducing the power consumption of the electrolytes’ pump as a source of energy loss in RFB systems increases their efficiency. Investigating both subjects requires analysis of the fluid dynamics in RFB cells.

In this thesis, a novel, computationally cost-effective hydraulic-electrical analogous model (HEAM) was developed to study fluid dynamics by implementing …


Remote Performance Modulation Of Ultrafiltration Membranes By Magnetically And Thermally Responsive Polymer Chains, Arijit Sengupta, Anh Vu, Xianghong Qian, Sumith R. Wickramasinghe May 2021

Remote Performance Modulation Of Ultrafiltration Membranes By Magnetically And Thermally Responsive Polymer Chains, Arijit Sengupta, Anh Vu, Xianghong Qian, Sumith R. Wickramasinghe

Chemical Engineering Faculty Publications and Presentations

Ultrafiltration membranes, that respond to an external magnetic field and local temperature have been developed. Surface-initiated activator-generated electron transfer (AGET) atom transfer radical polymerization (ATRP) has been used to graft poly(N-isopropylacrylamide) (PNIPAm) from the surface of 300 kDa regenerated cellulose membranes. The polymerization initiator was selectively attached to the entire membrane surface, only the outer membrane surface or only the inner pore surface. A superparamagnetic nanoparticle was attached to the end of the polymer chain. The DI water flux as well as the flux and rejection of bovine serum albumin were investigated in the absence and presence of a 20 …


Surface Modified Polypropylene Membranes For Treating Hydraulic Fracturing Produced Waters By Membrane Distillation, Tharaka Hawpe Gamage May 2021

Surface Modified Polypropylene Membranes For Treating Hydraulic Fracturing Produced Waters By Membrane Distillation, Tharaka Hawpe Gamage

Graduate Theses and Dissertations

Membrane distillation is an emerging technology for treating hydraulic fracturing flowback and produced waters. Suppression of membrane fouling by inorganic and polar and non-polar organic compounds is a challenge. Here polyhydroxyethyl methacrylate, polyacrylic acid, polvinylallyl imidazolium bromide and polyvinylhexyl imidazolium bromide chains have been grafted from the membrane surface. Fouling is initially due to adsorption of organic compounds followed by scale formation. When challenged with produced water, membranes modified with polvinylallyl imidazolium bromide chains provided the greatest resistance to fouling. For EC pretreated produced water and synthetic produced water that contained mainly inorganic species, the flux decline was much less.


Peptoid-Based Microsphere Coatings For Biomaterial Applications, Jesse Leland Roberts May 2021

Peptoid-Based Microsphere Coatings For Biomaterial Applications, Jesse Leland Roberts

Graduate Theses and Dissertations

Peptoids are peptidomimetic oligomers that predominantly harness similarities to peptides for biomimetic functionality. The incorporation of chiral, aromatic side chains in the peptoid sequence allows for the formation of distinct secondary structures and self-assembly into supramolecular assemblies, including microspheres. Peptoid microspheres can be coated onto substrates for potential use in biosensor technologies, tissue engineering platforms, and drug-delivery systems. They have the potential for use in biomedical applications due to their resistance to proteolytic degradation and low immunogenicity. This dissertation focuses on the physical characteristics and robustness of the peptoid microsphere coatings in various physiological conditions, along with their ability to …


Biopolymeric Materials For Tissue Regeneration, Cell Manufacturing, And Drug Delivery, David Alfonso Castilla-Casadiego May 2021

Biopolymeric Materials For Tissue Regeneration, Cell Manufacturing, And Drug Delivery, David Alfonso Castilla-Casadiego

Graduate Theses and Dissertations

The development of materials for tissue regeneration, cell manufacturing, and drug delivery is possible by the manipulation of polymer properties and the use of three different techniques including layer-by-layer, electrospinning, and molding technique.

By applying the layer-by-layer technique over biomaterials, it is possible to develop polymeric multilayers that promote a more favorable environment for cellular functionality, increasing the possibility of improving their acceptance in the area of implantation. IRVASE demonstrated being a powerful technique that allows for a reliable characterization of the physical-chemical and thermal properties of the fabricated surfaces. This opens the possibility to monitor the design of surfaces …


Investigative Study Of Microalgal And Electrochemical Wastewater Treatment Systems And Modeling Of The Wafer-Enhanced Electrodeionization Using Supervised Learning, Humeyra Betul Ulusoy Erol May 2021

Investigative Study Of Microalgal And Electrochemical Wastewater Treatment Systems And Modeling Of The Wafer-Enhanced Electrodeionization Using Supervised Learning, Humeyra Betul Ulusoy Erol

Graduate Theses and Dissertations

Wastewater has a serious impact on environment and public health due to its high concentration of nutrients and toxic contaminants. Without proper treatment, excess nutrients discharged in wastewater can cause a damage to the ecosystem such as undesirable pH shifts, cyanotoxin production, and low dissolved oxygen concentrations.

Main objectives of this dissertation work were to investigate i) the biofuel potential of P. cruentum when grown in swine wastewater, ii) the influence of four most commonly used ion exchange resins on the system efficiency and selectivity for the removal of sodium, calcium, and magnesium ions, and iii) the modeling of wafer-enhanced …


Husky Hand: A Low-Cost Electro-Mechanical Prosthetic Arm For The Underprivileged, Adam Robert Apr 2021

Husky Hand: A Low-Cost Electro-Mechanical Prosthetic Arm For The Underprivileged, Adam Robert

Thinking Matters Symposium

A continuation of a low-cost prosthetic upper limb prototype design which was investigated in EGN 301. The prosthetic is specifically designed for the needs and requirements of under privileged individuals in the Dominican Republic with upper limb amputations. The project focuses on the creation of an open-source computer aided prosthetic hand/arm model. The design allows consumer-grade fused filament fabrication (FFF) 3-D printers to be used. The improved design allows for the integration of the PQ-12 linear actuator for grasp and finger control. This simplifies the assembly, while, also reducing the size and mass of the whole unit. Producing a low-cost …


Design, Analysis, And Optimization Of A Process To Produce Dimethyl Ether From Methanol, Thomas Mathwig Apr 2021

Design, Analysis, And Optimization Of A Process To Produce Dimethyl Ether From Methanol, Thomas Mathwig

Honors Theses

The company that the engineering team works for is facing a contract loss with one of its customers of methanol. To avoid economic losses, a process has been proposed for converting the unused methanol to dimethyl ether (DME) through a dehydration reaction. After a preliminary simulation of the base case and optimization of the distillation column, an Equivalent Annual Operating Cost (EAOC) of $140,000 was calculated for the column. The EAOC was the sum of the annualized capital investment and the annual operating cost. Determining the process to be worth pursuing, a Toller was brought in to provide rental equipment …


Co2-Wettability Reversal Of Cap-Rock By Alumina Nanofluid: Implications For Co2 Geo-Storage, Muhammad Ali, Adnan Aftab, Faisal Ur Rahman Awan, Hamed Akhondzadeh, Alireza Keshavarz, Ali Saeedi, Stefan Iglauer, Mohammad Sarmadivaleh Apr 2021

Co2-Wettability Reversal Of Cap-Rock By Alumina Nanofluid: Implications For Co2 Geo-Storage, Muhammad Ali, Adnan Aftab, Faisal Ur Rahman Awan, Hamed Akhondzadeh, Alireza Keshavarz, Ali Saeedi, Stefan Iglauer, Mohammad Sarmadivaleh

Research outputs 2014 to 2021

The usage of nanofluids is vast in different applications of nano-energy. These minute nanoparticles can be used to alter the hydrophobicity into hydrophilicity for CO2-brine-mineral systems in the presence of organic acids. Nonetheless, the literature lacks the information for the behavior of nanoparticles and its associated concentrations in the presence of organic acids at the reservoir (high temperature and high pressure) conditions. In this study, we have investigated that how different alkyl chain organic acids impact the wettability of mica muscovite for different ageing times (7 days and one year) and how this impact can be reversed by nanofluid priming …


Recovery Of Degraded Lithium Ion Cathode Particles, James Kirtley Apr 2021

Recovery Of Degraded Lithium Ion Cathode Particles, James Kirtley

Undergraduate Research Conference at Missouri S&T

This project focuses on recovering the cathode materials of lithium ion batteries through atomic layer deposition (ALD) thin film coating. In industry, when a cathode material for a lithium ion battery are stored, it reacts with CO2 and moisture in the air creating Li2CO3 and LiOH on the particle surface. The harmful substances on the surfaces have a negative impact on battery performance and battery life. In this study, we found that when Li2Ni0.8Mn0.1Co0.1 (Ni-Rich NMC) is exposed to a high amount of moisture it degrades and the performance is reduced. For example, the discharge capacity of Degraded Ni-Rich NMC …


Effects Of Sleep Deprivation On Learning In Fruit Flies, Natalie Gardner Apr 2021

Effects Of Sleep Deprivation On Learning In Fruit Flies, Natalie Gardner

Undergraduate Research Conference at Missouri S&T

The fruit fly Drosophila Melanogaster is an optimal research specimen when observing the effects of sleep deprivation on spatial learning. A fly's sleep can be tracked using locomotion while it is undisturbed and while it undergoes sleep deprivation. To measure a fly's visuospatial awareness, a region at a comfortable 24 degrees Celsius, among the rest of the arena yielding an uncomfortable temperature ranging from 36-37 degrees Celsius, is fit with a specific visual cue that the fly is able to identify. This region, along with it's visual cue, is rotated around the arena every 3 minutes, and the amount of …


Application Of Atomically Precise Metal Nanoclusters In Electrocatalysis, Zhi-Hua Zhuang, Wei Chen Apr 2021

Application Of Atomically Precise Metal Nanoclusters In Electrocatalysis, Zhi-Hua Zhuang, Wei Chen

Journal of Electrochemistry

Metal nanoclusters (M NCs) consist of only several to a few hundred of metal atoms and possess core sizes less than 2 nm. Owing to the quantum size effect, the electronic states of M NCs evolve to discrete levels similar to the molecule energy gaps, other than a continuous density of states to produce plasmon characteristic of bulk metal nanoparticles (M NPs). In comparison with the conventional M NPs, M NCs exhibit dramatically unique electronic and optical properties, such as molecule-like energy gaps, strong photoluminescence and high catalytic properties, which make them promising for potential application in numerous fields, such …


Oxygen-Exposure Induced Rapid Oxidation Of Spiro-Ometad In Cspbibr2 Perovskite Solar Cells, Wei-Guo Wang, Tian Bai, Gao-Fei Xue, Mei-Dan Ye Apr 2021

Oxygen-Exposure Induced Rapid Oxidation Of Spiro-Ometad In Cspbibr2 Perovskite Solar Cells, Wei-Guo Wang, Tian Bai, Gao-Fei Xue, Mei-Dan Ye

Journal of Electrochemistry

2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)-9,9′-spirobifluorene (Spiro-OMeTAD) is the most widely used hole transport material in perovskite solar cells (PSCs). However, its oxidation in the air takes a long time and results in the attack of perovskite by water. In this regard, we performed the oxidation process of Spiro-OMeTAD in oxygen, where perovskite can be protected from water, guaranteeing the integrity of perovskite. It was demonstrated that the champion Spiro-OMeTAD based CsPbIBr2 PSCs after oxygen oxidation achieved a 7.19% power conversion efficiency (PCE), showing a higher PCE than 6.29% of the champion device oxidized in air. A series of electrochemical characterization methods were applied …


Theoretical Studies Of Metal-N-C For Oxygen Reduction And Hydrogen Evolution Reactions In Acid And Alkaline Solutions, Xue-Ping Qin, Shang-Qian Zhu, Lu-Lu Zhang, Shu-Hui Sun, Min-Hua Shao Apr 2021

Theoretical Studies Of Metal-N-C For Oxygen Reduction And Hydrogen Evolution Reactions In Acid And Alkaline Solutions, Xue-Ping Qin, Shang-Qian Zhu, Lu-Lu Zhang, Shu-Hui Sun, Min-Hua Shao

Journal of Electrochemistry

Single atom catalysts (SAC) have been regarded as the promising alternatives to platinum group metals due to their low costs and potentially high catalytic activities in various electrocatalytic reactions. The atomic mechanism understanding of activity discrepancy among different metal and nitrogen co-doped carbon-based catalysts is still lacking. Here, non-precious metal and nitrogen co-doped carbons (Me-N-C, Me = Fe and Co) as the model catalysts are investigated by combining experimental and theoretical studies to explore the catalytic activities and corresponding reaction mechanisms toward oxygen reduction reaction (ORR) and hydrogen evolution reaction (HER) at universal pHs. Atomic theoretical simulations suggest that Fe-N-C …