Chemical Engineering Commons^™

Applications For The Quasi-Atomic Orbital And Constrained Density Functional Theory Methods On Catalytic Reactions, Alvaro David Loaiza Orduz

LSU Doctoral Dissertations

Selective activation of C–O, C–H, and C–C bonds underpins biomass upgrading, alkane functionalization, and CO₂ conversion. Despite their importance, the electronic factors governing catalytic performance remain incompletely understood, and many industrial processes still rely on empirical trends or material-specific observations. This dissertation addresses this gap by applying density functional theory (DFT), thermodynamic decomposition, and electronic-structure analysis to identify unifying principles of reactivity across transition-metal phosphides, vanadate oxides, copper-based electrocatalysts, and mixed IrO₂–RuO₂ layers. This work examines how charge transfer, orbital localization, and ligand-induced perturbations control reaction pathways in diverse catalytic systems. C–O bond scission in 2-methyltetrahydrofuran (MTHF) and methanol was …

Investigation On Selective Catalytic Reduction For Retrofit Of Commercial Aviation Aircraft Engines, Connor M. Wall

Graduate Studies Theses and Dissertations 2026

As the aviation industry continues to grow, the ever-increase of emissions from the sector becomes a growing concern. While the International Civil Aviation Organization (ICAO) set a goal of net-zero carbon emissions by 2050, there are other emissions like contrails and NOx that must still be addressed. Selective Catalytic Reduction (SCR) has been used in the transportation and power generation industry for over two decades and has been an effective solution for NOx reduction. Even with the success SCR has had in other industries, its capabilities in the aviation industry have been trivially investigated. Aircraft engines pose an unique challenge …

Low Temperature Methane Coupling With Co And Co2, A K M Kazi F.M. Aurnob

LSU Doctoral Dissertations

Methane is the smallest hydrocarbon and the most abundant component in natural gas. Despite its availability, its chemical utilization has remained limited due to the challenges associated with direct methane activation and conversion. Most of the methane oxidation and oxidative carbonylation reactions in literature have been carried out at high-pressure using batch reactors or at ambient pressure using flow reactors. While batch reactors have been shown to have higher product yields, they are limited in their capability to provide real-time kinetic insights and comprehensive mechanistic understanding of the reactions involved due to the long residence time. This limits rationalization of …

Sustainable Aviation Fuel Production From Plastic Waste On Bifunctional Catalysts, Kamryn Culp

Williams Honors College, Honors Research Projects

Catalytic hydrocracking was studied as a chemical recycling method for converting mixed plastic polypropylene (PP) and polyvinyl chloride (PVC) waste into sustainable aviation fuel-range hydrocarbons. Addressing both plastic pollution and aviation-related CO₂ emissions, bifunctional Ni- and Pt-based catalysts supported on Al₂O₃ and TiO₂ were evaluated under 30 bar hydrogen pressure at 250 °C. The inclusion of PVC, often regarded as a catalyst poison due to chlorine content, was examined at 1 wt% and 5 wt% to assess catalyst tolerance to it and resulted performance. Reaction rates and product selectivity were analyzed using gas chromatography. Results show that Ni/TiO₂ outperformed other …

Effects Of Polyolefin Types On Catalytic Hydrocracking, Kenneth Jackson Seeber

Williams Honors College, Honors Research Projects

Plastic waste recycling has become an important conversation in the last couple of decades with pollution on the rise. One of the few ways to recycle plastics is by breaking these long-chained polymers down via catalytic processes. Due to many plastic products being a blend, it is imperative that any chosen catalyst that could be used for recycling should be able to handle different types of polymers. This paper discusses how tungsten carbide over silica (W_xC/SiO₂) catalyzes the degradation of a few selected polymers and polymer blends. From this research it was determined that W_{x …}

Catalytic Upcycling Of Waste Plastics By Induction Heating, Bernard Whajah

LSU Doctoral Dissertations

The development of plastics over the past half century has led to rapid technological advances; however, the long-term negative environmental impacts of these materials compel new depolymerization and upcycling strategies. Plastics are indispensable due to their unique physical and chemical properties and affordability, leading to a significant increase in production rates. However, their recycling rates lag far behind their production rates. Polyolefins like LDPE and HDPE, which are common plastics, decompose very slowly in the environment. Converting these plastics into useful products often requires high-temperature pyrolysis, resulting in undesired distributions of products.

To address this challenge, this study focuses on …

Exploring Shape Dependency Of Catalysts For Chemical Reactions, Kaveh Shariati

Theses and Dissertations

Recent advancements in the synthesis of nanoparticles, particularly one-dimensional (1D) nanoparticles, have significantly enhanced the catalytic activity of various processes by enabling precise control over their morphologies and exposing unique crystallographic facets. The shape of nanoparticles is closely linked to their chemical, physical, electrical, optical, magnetic, and catalytic properties. This dissertation investigates the impact of 1D nanoparticle catalysts on two distinct and well-known chemical reactions. In the first part of the study, we explore the catalytic activity and selectivity of silver catalysts in the ethylene epoxidation reaction, which are intrinsically linked to their faceting. Silver nanowire catalysts representing Ag(100) and …

The Roles Of Carbonaceous Wastes For Catalysis, Energy, And Environmental Remediation, Chi Huey Ng, Mohd Aizzan Mistoh, Siow Hwa Teo, Andrea Galassi, Hin Taufiq-Yap, Nancy Julius Siambun, Jurry Foo, Coswald Stephen Sipaut, Jeffrey Seay, Jidon Janaun

Chemical and Materials Engineering Faculty Publications

This article reviews recent studies about various generations of the carbon materials for their applications in energy and environmental remediation. The synthesis routes of the carbon materials including the condition parameters, interaction of precursors, dopants and carbon materials, as well as their physical/chemical properties are explicated first. Then, the application and mechanism of metal-free/metal-doped/non-metal-doped carbon materials are discussed in detail. Lastly, this review is ended with a summary and invigorating perspectives on the challenges and future directions at the forefront of the catalysis platform to take a step further for real application.

Change Of Metal Oxidation State At High Temperature, Impact Of Temperature And Reactive Gases, Yegor Nikitin

Dissertations and Theses

The fundamental understanding of gas-solid reactions enables a wide range of applications to be developed and improved. Specifically, the use of metal-based materials is critical to ensuring robust, safe, and long-term operations. For example, in power systems where boilers are used to generate steam for heat or electricity generation the use of stainless metal alloys is critical to allow high quality steam to be produced in a very harsh environment. Alternatively, in catalysis, the use of metal doped heterogeneous catalysts are essential in achieving selectivity and conversion performance for chemical synthesis to emissions abatement. Typically, these metal alloys must withstand …

Computationally-Driven Insights Into The Ligand Environments Of Materials For Catalysis And Separations, Stephen Vicchio

All Dissertations

Designing new catalytic and sorption materials is necessary to limit global temperature rise below 1.5 ◦C by 2050, while also meeting global energy demands. Climate change and energy production are not mutually exclusive; global population growth has direct impacts on global energy demands and climate. In both catalysis and adsorption applications, new technologies are needed to address these challenges. Catalysis can provide alternate, low-energy routes for converting low-value gases into higher-value chemical commodities, thus altering our current energy production. Likewise, new sorption materials can capture previously emitted CO₂ from decades of energy production from fossil fuels, thus helping to …

A Focused Review On Recycling And Hydrolysis Techniques Of Polyethylene Terephthalate, Hossein Abedsoltan

Chemical and Biochemical Engineering Faculty Research & Creative Works

Polyethylene terephthalate (PET) is used in textile and packaging industries. The main source of PET production is fossil fuels with limited capacity. Also, PET products are single use that transform into high volumes of wastes, causing ecosystem problems. Recycling is proposed to confront this challenge. The four major PET recycling techniques are mechanical, chemical, pyrolysis, and enzymatic. Mechanical, pyrolysis, and enzymatic techniques have constrained capabilities to manage PET waste. Chemical recycling is the potential path to expanding recycling PET waste with possibility of upcycling and addressing dirty waste streams. Several chemical methods are introduced and discussed in literature. The five …

Separation Of Organic Acids Through Direct Catalysis From Sugars, Katelyn Robinson

Chemical Engineering Undergraduate Honors Theses

Society relies on plastic products, whether they are single use or durable. A downside of plastic is that the most common type is a product of oil and oil is not only a limited resource but also a climate-damaging resource. Polylactic acid (PLA) is a bio-based, biodegradable plastic. However, the process of converting biomass to polylactic acid polymer has the largest environmental impact of the PLA production process, so alternative methods of conversion are needed (Moretti et al., 2021). The polylactic acid polymer can be made with lactic acid, which can be converted from glucose.

Integrated Experimental And Dft Study Of Palladium And Nickel Metals Supported On Reducible Metallic Oxides For Selective Hydrogenation Of Alkynes And Dienes Bonds, Toyin Daniel Shittu

Dissertations

This dissertation investigates the capacity of ceria (CeO₂) to serve as a stand-alone reactive catalyst, and to act as catalyst support for different catalyst configurations. Experimental and density functional theory (DFT) approach were used to critically predict and to design ceria-containing catalysts. Ceria owes the catalytic propensity to the ability to undergo switch in the oxidation state from the +4 to +3 states. Motivated by experimental studies involving CeO₂ catalysts, defects CeO₂ surface with an oxygen vacancy (CeO2(111)_Vo) was used to explore the decomposition chemistry of methanethiol based on DFT. The potential formation pathways revealed that …

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 …

Ambient Ammonia Synthesis Via Microwave-Catalytic Materials And Plasma Chemistry, Siobhan Brown

Graduate Theses, Dissertations, and Problem Reports (ETD)

Ammonia is critical to supporting human life on earth because of its use as fertilizer. The Haber-Bosch process to produce ammonia has been practiced for over 100 years. This process operates at high pressure and temperature to overcome the thermodynamic and kinetic limitations of the ammonia synthesis reaction thus researchers have tried to overcome it for decades. At present this process represents 1% of global energy usage and 2.5% of global CO₂ emissions. The proposed chemical looping ammonia synthesis approach seeks to reduce the environmental impact of this critical process and to elucidate microwave-catalytic principles.

This research aims to …

Elucidation Of Active Site And Mechanism Of Metal Catalysts Supported In Nu-1000, Hafeera Shabbir

All Dissertations

Advances in extraction of shale oil and gas has increased the production of geographically stranded natural gas (primarily consisting of methane (C1) and ethane (C2)) that is burned on site. A potential utilization strategy for shale gas is to convert it into fuel range hydrocarbons by catalytic dehydrogenation followed by oligomerization by direct efficient catalysts. This work focuses on understanding metal cation catalysts supported on metal-organic framework (MOF) NU-1000 that will actively and selectively do this transformation under mild reaction conditions, while remaining stable to deactivation (via metal agglomeration or sintering). I built computational models validated by experimental methods to …

Supported Metal Bifunctional And Bimetallic Catalysts With Precisely Controlled Structures And Properties, Anhua Dong

Theses and Dissertations

In heterogenous catalysis, metallic nanomaterials play vital roles in numerous chemical processes. However, monofunctional catalysts are greatly impeded in their applications especially in the systems including tandem and/or sequential reaction steps. Besides, the catalytic performance can also be greatly influenced by the particle size, morphology, and geometry of the surface metal atoms.

The goal of this work is to synthesize bifunctional or bimetallic nanoparticles with high metal dispersion and homogenous alloys by rational synthetic strategies to facilitate the catalyst function. Strong electrostatic adsorption (SEA) is an effective and facile methodology to produce well dispersed and uniform nanoparticles. Metal-acid bifunctional catalysts …

Liquid Phase Modeling In Metal Catalysis And In Zeolites, Subrata Kumar Kundu

Theses and Dissertations

Liquid phase processing is often desired for selective product formation, such as during catalytic conversion of biomass, and for purification of waste-water streams. Since the liquid phase environment influences the adsorption properties and reactivity of solid catalysts and porous materials, significant performance changes have been observed as a function of solvent properties for various industrial catalytic and separation processes. There is a need to better understand these solvation effects on processes at solid-liquid interfaces and to develop novel multiscale models that permit one to explore solvation effects on surface catalyzed reactions and during adsorption in porous media such as zeolites. …

Surface Structure Engineering Of Feni-Based Pre-Catalyst For Oxygen Evolution Reaction: A Mini Review, Jia-Xin Li, Li-Gang Feng

Journal of Electrochemistry

Nitrite, a widespread raw material, is harmful to human health for long-term consumption. At present, the detection methods of nitrite mainly include chemical analysis, fluorescence, ultraviolet spectrophotometry and chromatography. These methods have ideal sensitivity and selectivity, but also have some characteristics: cumbersome operation, expensive equipment and professional personnel. Therefore, the development of a simple and sensitive nitrite assay is of great significance. In this paper, the Au/rGO/FeOOH composite materials, which revealed good synergistic catalytic performance among the three elements in the composite, were prepared by simple hydrothermal method and reduction method for the first time with large specific surface area …

Atomic Layer Deposited Pt/Tio2-Sio2 And Pt/Zro2-Sio2 For Sequential Adsorption And Oxidation Of Vocs, Busuyi O. Adebayo, Han Yu, Ali A. Rownaghi, Xinhua Liang, Fateme Rezaei

Chemical and Biochemical Engineering Faculty Research & Creative Works

In this work, Pt nanoparticles were loaded on SiO₂, TiO₂-thin-film-modified SiO₂ (TiO₂-SiO₂), or ZrO₂-thin-film-modified SiO₂ (ZrO₂-SiO₂) particles and the composites were investigated for sequential adsorption and desorption/catalytic oxidation of benzene. The SiO₂ was prepared via sol–gel method, while TiO₂-SiO₂ and ZrO₂-SiO₂ were synthesized via atomic layer deposition (ALD) thin film coating of TiO₂ or ZrO₂ on SiO₂ particles substrate. In the sequential capture-reaction tests, the materials were first exposed to ca. 500 ppmv benzene …

Modeling Solvent Extraction Of Lignin From Hardwoods, Su Pan

McKelvey School of Engineering Graduate Student Theses & Dissertations

This study interprets the observed behavior of solvent extraction of lignin from hardwoods by adapting the framework of the FLASHCHAIN theory (Niksa and Kerstein, 1991; Niksa, 2017). A constitution submodel specifies distributions of molecular weight and reactive sites for native lignin. The model simulates delignification as depolymerization of lignin macromolecules into fragments small enough to be soluble. This process competes with intrachain condensation that consumes labile bridges without forming new fragments, and with recombination that forms larger chains and inhibits further depolymerization. After the soluble fragments are transported from the particle into the bulk solvent, all chemistry continues as long …

Engineering Lewis Acidic Materials For Biomass Conversion And Battery Applications., Md Anwar Hossain

Electronic Theses and Dissertations

My long-term goal is to develop catalytic systems to produce renewable energy for a sustainable society. The overall research objective of my dissertation is to advance understanding of Lewis acidic materials for (1) conversion of renewable lignin into phenolics and (2) enhanced cycling stability of lithium metal batteries to safely store renewable electricity from wind and solar, thereby laying the groundwork for our transition to a sustainable society. Petroleum is a conventional feedstock for current transportation fuels (gasoline, diesel, and jet fuels). However, petroleum is a finite resource and produces greenhouse gases (CO₂ and CH₄) upon processing, …

Materials And Interfaces For Electrocatalytic Hydrogen Production And Utilization., Alexander Jiya Gupta

Electronic Theses and Dissertations

Mass industrialization over the last few centuries has created a global economy which is dependent upon fossil fuels to satisfy an exponentially increasing demand for energy. Aside from the possible depletion of this finite resource, the combustion of fossil fuels releases greenhouse gases into the atmosphere which cause the global temperature to rise – a phenomenon which has already begun to create geologic and geopolitical instability and shows no signs of abatement. One proposed method to rid humanity of its dependence on fossil fuels is to use green hydrogen as an energy carrier. In this scheme, excess electricity from a …

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 (O_latt) supplemented by phosphoryl O-Ce interaction is the only stable adsorption state for the un-dissociated molecule. Deprotonation of phosphate monoesters, …

Microwave-Assisted Carbon Nanotube Growth From Methane On Surface Catalyst Exsolving Perovskite Oxide, Angela M. Deibel

Graduate Theses, Dissertations, and Problem Reports (ETD)

The novel method of using a perovskite exsolution catalyst, strontium titanium nickel oxide (STNO), proved capable of simultaneously producing carbon nanotubes (CNTs) and CO_x-free hydrogen during methane decomposition under microwave irradiation. An optimization of common perovskite materials was conducted for microwave-responsiveness with the results reported in this study. Out of the materials screened, strontium titanium nickel oxide (STNO) was the best candidate to achieve an acceptable methane conversion rate as well as a decent responsiveness to microwave. STNO was further optimized through Ni content, reduction dwell time, and reduction temperature to produce the best methane conversion and CNT …

From The Surface To The Reactor: Identifying The Active Sites For Propane Dehydrogenation On Platinum-Based Catalysts Through Density Functional Theory, Experimental Data, And Uncertainty Quantification, Charles Henry Fricke

Theses and Dissertations

Propane dehydrogenation is a critical process of producing propylene, an important feedstock for the chemical industrial. There are multiple key processes to produce propylene in this manner, but one of the largest processes involves non-oxidative dehydrogenation on a platinum-tin alloy based catalyst. In general, these reactions and catalytic particles are complex, with many dehydrogenation, cracking, and reforming reactions taking place during these processes on multiple surfaces. With this in mind, ab initio computational catalysis models are used to generate further insight into these catalytic processes. In this dissertation, there are three aims to be solved: identifying the most likely active …

Recent Advances In Catalytic Ethylene Epoxidation: Synthesis, Characterization, And Evaluation, Benjamin Thomas Egelske

Theses and Dissertations

First synthesized in 1859 by French chemist Charles-Adolphe Wurtz, ethylene oxide (EO) is produced from the direct epoxidation of ethylene and molecular oxygen over a low surface area α-Al₂O₃ supported silver (Ag) catalyst [1-6]. With a production capacity over 35 Mt/year, EO is the largest chemical by volume synthesized from a heterogeneously catalyzed process and is used in the production of ethylene glycol, ethoxylates, and ethanolamines [6, 7]. State-of-the-art catalyst formulations contain high loadings of Ag, typically 12-30wt%, required to recover activity in the presence of promoter elements which increase EO selectivity from ~75% for unsupported Ag to 80% for …

Insights Into Rational Catalysts Synthesis, Abolfazl Shakouri

Theses and Dissertations

Atomically distributed metal centers with maximized atom utilization efficiency called single-atom catalysts (SACs) have attracted significant attention in catalysis. SACs with the advantages of both homogeneous and heterogeneous catalysts have been rising as a new frontier in the field of catalysis. New catalytic technologies are ever-growing, considering 90% of all chemical processes employ catalysts, securing modern society’s sustainable future. A classical field in catalysis has been dedicated to catalysis by supported metals. Recently, a vast effort has been devoted to smaller catalyst particles where size is restricted to a single atom on a surface. Single atoms supported or embedded on …

Mixed Metal Oxide Nanowires Via Solid State Alloying., Veerendra Atla

Electronic Theses and Dissertations

Mixed metal oxide materials with composition control find applications in energy conversion and storage processes such as heterogenous catalysis, photoelectrochemical catalysis, electrocatalysis, thermal catalysis, and lithium-ion batteries. Mixed metal oxides and/or complex oxides with composition control and in one-dimensional form as nanowires could be interesting to various catalysis applications due to control on single crystal surfaces, active sites, acidity versus basicity site density, and oxygen vacancies. The major challenge is to synthesize mixed metal oxide nanowires beyond binary oxides with composition control. In this dissertation, solid state alloying of binary oxide nanowires with solid and liquid precursors is studied to …

Modified Electrode Surfaces With Hydrogen Evolution Reaction Catalysts Derived From Electropolymerized Complexes With Redox Active Ligands., Amanda Mae Arts

Electronic Theses and Dissertations

The demand for energy is growing exponentially, and to keep up with these demands new technologies for renewable energy have received increased attention. Hydrogen is one of the most promising energy sources for the future and plays a vital role in water electrolysis and fuel cells, as the hydrogen evolution reaction (HER) is the main step in the water splitting process. To increase the reaction rate and improve efficiency for the water electrolysis, catalysts are used to minimize the overpotential.

Most of the current electrocatalysts for HER are heterogeneous in nature and are dominated by platinum and other precious metals …