Towards Accurate First-Principles Modeling In Heterogenous Catalysis: Ethane Dehydrogenation And Hydrogenolysis Over Pt Catalysts,
2025
University of South Carolina
Towards Accurate First-Principles Modeling In Heterogenous Catalysis: Ethane Dehydrogenation And Hydrogenolysis Over Pt Catalysts, Mubarak Ayo Bello
Theses and Dissertations
First-principles modeling has become central to heterogeneous catalysis research, offering mechanistic insight and guiding catalyst design, yet conventional approaches often struggle to accurately describe complex catalytic systems due to methodological uncertainties, simplified assumptions, and the structural diversity of nanoparticle catalysts. This dissertation addresses these challenges using ethane dehydrogenation (EDH) and hydrogenolysis (EH) over platinum catalysts as model systems. The first study benchmarks density functional theory (DFT) functionals against the random phase approximation (RPA) for the EDH network on Pt(111), identifying cost-effective functionals and demonstrating the efficiency of BEEF-vdW ensembles for capturing functional uncertainty. The second study (addressed in prior work) …
Biomass Materials And Their Application In 4d Printing,
2025
Edith Cowan University
Biomass Materials And Their Application In 4d Printing, Zhongda Yang, Jian Li, Yanling Guo, Yangwei Wang, Wen Zhao, Wei Zhao, Yanju Liu, Laichang Zhang
Research outputs 2022 to 2026
Four-dimensional (4D) printing technology is a revolutionary development that produces structures that can adapt in response to external stimuli. However, the responsiveness and printability of smart materials with shape memory properties, which are necessary for 4D printing, remain limited. Biomass materials derived from nature have offered an effective solution due to their various excellent and unique properties. Biomass materials have been abundant in resources and low in carbon content, contributing to the then-current global green energy-saving goals, including carbon peaking and carbon neutrality. This review focused on different sources of biomass materials used in 4D printing, including plant-based, animal-based, and …
Defective Mil-88b(Fe) Metal-Organic Frameworks: Peculiar Photocatalysts For Enhanced Degradation Of Organic Pollutants,
2025
Edith Cowan University
Defective Mil-88b(Fe) Metal-Organic Frameworks: Peculiar Photocatalysts For Enhanced Degradation Of Organic Pollutants, Samira Sadeghi, Ahmad Najafidoust, Seyedeh Zahra Haeri, Masoumeh Zargar
Research outputs 2022 to 2026
Environmental pollution, particularly water contamination from organic compounds like synthetic dyes, poses a major global challenge. In this study, defective MIL-88B(Fe) MOFs under varying solvothermal conditions (70–150 °C) for 12 and 24 h were synthesized to enhance methylene blue (MB) and methyl orange (MO) dye degradation. The MOF synthesized at 100 °C for 24 h showed the highest efficiency, achieving 97 % and 40 % degradation of MB and MO, respectively, in 60 min due to increased porosity, surface area, and optimized crystal growth along the [100] direction. A 24-h synthesis produced well-formed particles with the highest surface area and …
Membrane Fouling Dynamics And Flux Optimization In The Ultrafiltration Of Chlorella Sp. Mur 269 And Dunaliella Salina Cs 744/01,
2025
Edith Cowan University
Membrane Fouling Dynamics And Flux Optimization In The Ultrafiltration Of Chlorella Sp. Mur 269 And Dunaliella Salina Cs 744/01, Victor Okorie Mkpuma, Mohadeseh Najafi, Javad Farahbakhsh, Masoumeh Zargar, Navid Reza Moheimani, Houda Ennaceri
Research outputs 2022 to 2026
Membrane filtration has emerged as a viable technique for microalgal dewatering. However, fouling constraints limit their large-scale implementation. In this research, the fouling patterns during ultrafiltration of Chlorella sp. and Dunaliella salina were investigated using both dead-end and crossflow filtration modules. Chlorella sp. filtration in the dead-end module revealed an initial flux of 72.02 L.m−2.h−1 in the first cycle, which rapidly decreased to 19.18 L.m−2.h−1 within 30 min. In the second and third cycles, the initial flux exhibited decreases of 23 % and 50 %, respectively. Chlorella sp. demonstrated lower fouling than D. salina …
Performance Limiting Factors For Silicon Anodes In Lithium-Ion Batteries,
2025
University of South Carolina
Performance Limiting Factors For Silicon Anodes In Lithium-Ion Batteries, Najmaddin Bashirzada
Theses and Dissertations
The rising global demand for high-performance and sustainable energy storage solutions has placed lithium-ion batteries (LIBs) at the forefront of technological progress. However, the energy density limits of traditional graphite anodes require the investigation of alternative materials. Silicon (Si), with its high theoretical capacity, is a promising anode material. Still, its practical use faces major challenges such as volumetric expansion, unstable solid electrolyte interphase (SEI) formation, and low conductivity. This thesis examines the electrochemical behavior and limitations of Si-based electrodes using coin cells and ex-situ three-electrode cells. A comparison of electrochemical testing methods – i.e., Galvanostatic Intermittent Titration Technique (GITT) …
Towards Accurate First-Principles Modeling In Heterogenous Catalysis: Ethane Dehydrogenation And Hydrogenolysis Over Pt Catalysts,
2025
University of South Carolina
Towards Accurate First-Principles Modeling In Heterogenous Catalysis: Ethane Dehydrogenation And Hydrogenolysis Over Pt Catalysts, Mubarak Ayo Bello
Theses and Dissertations
First-principles modeling has become central to heterogeneous catalysis research, offering mechanistic insight and guiding catalyst design, yet conventional approaches often struggle to accurately describe complex catalytic systems due to methodological uncertainties, simplified assumptions, and the structural diversity of nanoparticle catalysts. This dissertation addresses these challenges using ethane dehydrogenation (EDH) and hydrogenolysis (EH) over platinum catalysts as model systems. The first study benchmarks density functional theory (DFT) functionals against the random phase approximation (RPA) for the EDH network on Pt(111), identifying cost-effective functionals and demonstrating the efficiency of BEEF-vdW ensembles for capturing functional uncertainty. The second study (addressed in prior work) …
Soft Sensing Of Biological Oxygen Demand In Industrial Wastewater Using Machine Learning Models,
2025
Edith Cowan University
Soft Sensing Of Biological Oxygen Demand In Industrial Wastewater Using Machine Learning Models, Muhammad Hassnain, Sarada M.W. Lee, Muhammad Rizwan Azhar
Research outputs 2022 to 2026
Traditional methods for determining biological oxygen demand (BOD) from industrial water resource recovery facilities (WRRFs) are time-consuming and often impractical for real-time process control. This study explores the application of machine learning (ML) and artificial intelligence (AI) models for the prediction of final effluent BOD (F-BOD) based on physicochemical and operational parameters by leveraging nineteen years of historical laboratory and instrumentation data from the WRRF of an essential oil manufacturing plant. The predictions from these models are then used to simulate the process dynamics, assessing the optimal operational boundary conditions for all input parameters at which the target (F-BOD) falls …
Series Reports From Professor Wei’S Group Of Chongqing University: Advancements In Electrochemical Energy Conversions (2/4): Report 2: High-Performance Water Splitting Electrocatalysts,
2025
National Key Laboratory of Special Power Supplies, National-Municipal Joint Engineering Laboratory for Chemical Process Intensification and Reaction, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China
Series Reports From Professor Wei’S Group Of Chongqing University: Advancements In Electrochemical Energy Conversions (2/4): Report 2: High-Performance Water Splitting Electrocatalysts, Ling Zhang, Wang-Yang Wu, Qiu-Yue Hu, Shi-Dan Yang, Li Li, Rui-Jin Liao, Zi-Dong Wei
Journal of Electrochemistry
The unavailability of high-performance and cost-effective electrocatalysts has impeded the large-scale deployment of alkaline water electrolyzers. Professor Zidong Wei’s group has focused on resolving critical challenges in industrial alkaline electrolysis, particularly elucidating hydrogen and oxygen evolution reaction (HER/OER) mechanisms while addressing the persistent activity-stability trade-off. This review summarizes their decade-long progress in developing advanced electrodes, analyzing the origins of sluggish alkaline HER kinetics and OER stability limitations. Professor Wei proposes a unifying “12345 Principle” as an optimization framework. For HER electrocatalysts, they have identified that metal/metal oxide interfaces create synergistic “chimney effect” and “local electric field enhancement effect”, enhancing selective …
Local Electric Fields Coupled With Cl− Fixation Strategy For Improving Seawater Oxygen Reduction Reaction Performance,
2025
School of Marine Science and Engineering, Hainan University, Haikou 570228, Hainan, China
Local Electric Fields Coupled With Cl− Fixation Strategy For Improving Seawater Oxygen Reduction Reaction Performance, Yu-Rong Liu, Miao Zhang, Yan-Hui Yu, Ya-Lin Liu, Jing Li, Xiao-Dong Shi, Zhen-Ye Kang, Dao-Xiong Wu, Peng Rao, Ying Liang, Xin-Long Tian
Journal of Electrochemistry
Development of robust electrocatalyst for oxygen reduction reaction (ORR) in a seawater electrolyte is the key to realize seawater electrolyte-based zinc-air batteries (SZABs). Herein, constructing a local electric field coupled with chloride ions (Cl−) fixation strategy in dual single-atom catalysts (DSACs) was proposed, and the resultant catalyst delivered considerable ORR performance in a seawater electrolyte, with a high half-wave potential (E1/2) of 0.868 V and a good maximum power density (Pmax) of 182 mW·cm−2 in the assembled SZABs, much higher than those of the Pt/C catalyst (E1/2: 0.846 V; Pmax: 150 mW·cm−2 …
Bridging Materials And Energy Storage Mechanisms In Zn-I2 Batteries,
2025
Key Laboratory for Colloid and Interface Chemistry Ministry of Education, School of Chemistry and Chemical Engineering Department, Shandong University, Jinan 250100, China
Bridging Materials And Energy Storage Mechanisms In Zn-I2 Batteries, Rong-Qi Liu, Wen-Shuo Shang, Jin-Tao Zhang
Journal of Electrochemistry
Zinc-iodine (Zn-I2) batteries have emerged as a compelling candidate for large-scale energy storage, driven by the growing demand for safe, cost-effective, and sustainable alternatives to conventional systems. Benefiting from the inherent advantages of aqueous electrolytes and zinc metal anodes, including high ionic conductivity, low flammability, natural abundance, and high volumetric capacity, Zn-I2 batteries offer significant potential for grid-level deployment. This review provides a comprehensive overview of recent progress in three critical domains: positive-electrode engineering, zinc anode stabilization, and in situ characterization methods. On the cathode side, anchoring iodine to conductive matrices effectively mitigates polyiodide shuttling and enhances …
Significantly Enhanced Oxygen Reduction Reaction Activity In Co-N-C Catalysts Through Synergistic Boron Doping,
2025
Laboratory of Advanced Power Source, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, China; School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei, 230026, China; Jilin Province Key Laboratory of Low Carbon Chemical Power Sources, Changchun 130022, China; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese, Academy of Sciences, Changchun 130022, China
Significantly Enhanced Oxygen Reduction Reaction Activity In Co-N-C Catalysts Through Synergistic Boron Doping, Chang Lan, Jing-Sen Bai, Xin Guan, Shuo Wang, Nan-Shu Zhang, Yu-Qing Cheng, Jin-Jing Tao, Yu-Yi Chu, Mei-Ling Xiao, Chang-Peng Liu, Wei Xing
Journal of Electrochemistry
The weak adsorption energy of oxygen-containing intermediates on Co center leads to a considerable performance disparity between Co-N-C and costly Pt benchmark in catalyzing oxygen reduction reaction (ORR). In this work, we strategically engineer the active site structure of Co-N-C via B substitution, which is accomplished by the pyrolysis of ammonium borate. During this process, the in-situ generated NH3 gas plays a critical role in creating surface defects and boron atoms substituting nitrogen atoms in the carbon structure. The well-designed CoB1N3 active site endows Co with higher charge density and stronger adsorption energy toward oxygen species, …
The Effect Of Ozone Treatment On The Quality Of Biodiesel From Waste Cooking Oil,
2025
Quality Assurance of Food Industry, Polytechnic of AKA Bogor, Bogor 16154, Indonesia
The Effect Of Ozone Treatment On The Quality Of Biodiesel From Waste Cooking Oil, Sri Redjeki Setyawati, Singgih Wibowo
Makara Journal of Science
This research demonstrates the successful production of biodiesel from waste cooking oil (WCO) using the transesterification method. A methoxide solution, formed by employing a base catalyst and alcohol, facilitated the conversion of triglycerides into methyl esters and glycerol as the byproduct. The conversion process yielded 74% biodiesel and 13.5% glycerol content, with the remaining proportion consisting of water and contaminants. The application of ozone (O3) aeration proved effective in reducing contaminants—such as alcohol, unreacted catalysts, food residues and water—by approximately 60%. Furthermore, Fourier transform infrared (FTIR) testing affirmed that the biodiesel product—treated with O3 aeration—maintained its original …
Effect Of Varying Chitosan Molecular Weights On The Morphology And Physical Characteristics Of Pva/Chitosan Composite Hydrogels,
2025
Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung 40132, Indonesia
Effect Of Varying Chitosan Molecular Weights On The Morphology And Physical Characteristics Of Pva/Chitosan Composite Hydrogels, Yuan Alfinsyah Sihombing, Halida Rahmi Luthfianti, William Xaveriano Waresindo, Marathur Rodhiyah, Nur’Aini Nafisah, Dian Ahmad Hapidin, Dhewa Edikresnha, Khairurrijal Khairurrijal
Makara Journal of Science
We employed the innovative freeze–thaw method to investigate the effect of chitosan (CS) molecular weights incorporated into polyvinyl alcohol on the morphology and physical characteristics of the hydrogel. This study aimed to unravel the intricate relationships between CS molecular weight variations, CS concentration, and the number of freeze–thaw cycles (4 or 6 cycles) on hydrogel swelling degree and weight loss. Incorporating CS improved the hydrogel structure and enhanced its porosity, resulting in remarkable increases in swelling degree ranging from 2 to 6 times the initial weight. Higher molecular weight CS (310,000–375,000 Da) exhibited a lower swelling degree than medium molecular …
Nonlinear Analytical Models Of The Seismically Isolated ``Frame-Boiler'' System With Cantilever-Type Hysteresis Dampers,
2025
CKTI-VIBROSEISM Co. Ltd., Saint-Petersburg, Gzhatskaya str., 9, 195251, Russian Federation
Nonlinear Analytical Models Of The Seismically Isolated ``Frame-Boiler'' System With Cantilever-Type Hysteresis Dampers, Aleksandr Mikhailovich Anushchenko, Dmitrii Evgenievich Bondarev, Aleksandr Yurievich Schukin
Journal of Sustainable Construction Materials and Technologies
This study shows results of development of the ``frame-boiler'' system with hysteresis dampers analytical model. Hysteresis dampers are used as boiler antiseismic bracing. It is noted that simplified analytical models are necessary at the stage of preliminary iterative calculations, when a CAE-modeling is impractical due to significant time costs. The authors have proposed 2 options of analytical models: 2-mass model and 3-mass model. The differential equations of motion for each model are written below. The results of the calculation for seismic impacts are compared with the finite element model. It is shown that 3-mass model gives good match of results …
Advancing Sustainable Structural Solutions: Hemp Fiber-Reinforced Polymer (Hfrp) Reinforcement Bars For Concrete Applications Through Material Selection, Simulation, And Pathways For Future Development,
2025
Assistant Professor, Department of Engineering & Sustainable Technologies, Frostburg State University, Frostburg, MD, USA
Advancing Sustainable Structural Solutions: Hemp Fiber-Reinforced Polymer (Hfrp) Reinforcement Bars For Concrete Applications Through Material Selection, Simulation, And Pathways For Future Development, Thomas Cadenazzi, Busra Keles
Journal of Sustainable Construction Materials and Technologies
This paper investigates innovative Hemp Fiber-Reinforced Polymer (HFRP) rebars as a sustainable alternative to conventional Carbon Steel (CS) and Glass Fiber-Reinforced Polymer (GFRP) rebars used as reinforcement in concrete structures. The feasibility of HFRP rebars is assessed, focusing on mechanical properties and sustainability advantages. A virtual tensile test on a modeled M19 HFRP rebar, conducted using Autodesk's Fusion 360, demonstrates tensile strength comparable to CS 235 and greater environmental sustainability than GFRP, despite a slight reduction in stiffness. The study also considers the potential of graphene fiber integration to enhance mechanical properties, underscoring HFRP's adaptability. Findings suggest that HFRP rebars, …
Effect Of Clays On The Spontaneous Imbibition Behavior Of Surfactant Solutions In Shale Oil Reservoirs,
2025
Missouri University of Science and Technology
Effect Of Clays On The Spontaneous Imbibition Behavior Of Surfactant Solutions In Shale Oil Reservoirs, Ning Xu, Yanling Wang, Baojun Bai, Chuanbao Zhang, Shizhang Cui, Yu Zhang, Di Li, Wenjing Shi, Wenhui Ding
Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works
Surfactant-enhanced spontaneous imbibition is a proven method of enhancing oil recovery from shale reservoirs. However, a significant knowledge gap concerning the impact of clay minerals on surfactant-enhanced imbibition in shale reservoirs remains. Therefore, this study first analyzed the mineral composition and pore structure of the shale reservoirs. Subsequently, three surfactants were selected for spontaneous imbibition experiments. The influence of various clay minerals on the surfactant imbibition was assessed by considering various properties of the imbibition system. The results showed that the shale pores primarily consisted of macropores (44.03%) and mesopores (43.94%). Surfactants enhance the imbibition recovery by altering the wettability …
Comparative Analysis Of Life Cycle Assessment Of Traditional And Contemporary Timber Buildings,
2025
Bursa Uludağ AND University, Graduate School of Natural and Applied Sciences, Department of Architecture, Görükle, Nilüfer, Bursa, Türkiye
Comparative Analysis Of Life Cycle Assessment Of Traditional And Contemporary Timber Buildings, Sadık Akşar, Gökçe Tuna
Journal of Sustainable Construction Materials and Technologies
Wood has long been used as a primary building material, but with the Industrial Revolution and the spread of multi-story structures, its structural limitations became evident. In the 21st century, engineered timber products have reintroduced wood as a sustainable alternative, offering advantages such as lightness, rapid assembly, and recyclability. At the same time, buildings are responsible for significant environmental impacts, making assessment methods essential. Life Cycle Assessment (LCA) is one of the most widely used tools for evaluating these impacts across all stages of a building’s life cycle. This study applies LCA to timber construction systems, focusing on both traditional …
Sustainable Paving Block Development: Utilizing Rejected Coal As Filler And Assessing Its Impact On Paving Block’S Properties,
2025
Department of Physics, IPB University, Bogor 16680, Indonesia AND Surfactant and Bioenergy Research Center (SBRC), IPB University Baranangsiang Campus, Jl Raya Pajajaran Bogor 16153
Sustainable Paving Block Development: Utilizing Rejected Coal As Filler And Assessing Its Impact On Paving Block’S Properties, Siti Nikmatin, Allen Kurniawan, Heriansyah Putra, Rima Fitria Adiati, Riawan Ma’Ruf, Dwi Arso Yedi Irwanto
Journal of Sustainable Construction Materials and Technologies
This study investigated the potential use of rejected coal as a fine aggregate filler in paving block production. Comprehensive characterization of the rejected coal was conducted, including toxicity, physical, chemical, and mineralogical analyses of the coal. The results showed that the rejected coal met environmental safety standards (TCLP) and had suitable properties as an aggregate. Paving blocks were produced by incorporating different proportions of rejected coal fillers and were tested for compressive strength, water absorption, and density. The optimal mix with 35% rejected coal filler as a replacement of stone ash achieved a compressive strength of 14.61 MPa, water absorption …
Numerical Comparative Study Of The Thermal Performance And Load-Bearing Capacity Of Hollow Clay Bricks Used In Construction In Libya,
2025
Sabratha University, Faculty of Engineering, Department of Mechanical Engineering, Sabratha 26.27.151, Libya
Numerical Comparative Study Of The Thermal Performance And Load-Bearing Capacity Of Hollow Clay Bricks Used In Construction In Libya, Osama Lawej, Mahmoud Ahmed, Ismael Ehtiwesh
Journal of Sustainable Construction Materials and Technologies
The optimization of structural and thermal performance in building components is a key challenge in sustainable construction, particularly in hot climate regions like Libya. Hollow clay bricks are widely used due to their local availability and affordability; however, their internal geometry is often not optimized for thermal resistance or mechanical integrity. This study addresses this gap by numerically investigating the effect of cavity geometry on the load-bearing capacity and thermal insulation performance of hollow clay bricks. Three configurations were analyzed, including two commercial designs from the Libyan market and a newly proposed arched cavity design. Finite Element Method (FEM) simulations …
Developing A Modular Circular Wall Over-Clad System For Facade Thermal Upgrade In Deep Energy Retrofit,
2025
Principle Investigator/Author Drive 0 Project Ireland AND School of Architecture and Built Environment, Technical University of Dublin, Ireland
Developing A Modular Circular Wall Over-Clad System For Facade Thermal Upgrade In Deep Energy Retrofit, Patrick Daly
Journal of Sustainable Construction Materials and Technologies
The EU has implemented several policy and legislative initiatives aimed at decarbonisation and circularity transition of the Built Environment including a strategy for large scale renovation of the building / housing stock. Modularised construction solutions are argued to be a potential acceleration pathway toward this objective. Yet there remains issues and challenges in implementing such strategies in a complex and heterogeneous stock and sector. This research investigates this decarbonisation pathway, examining the feasibility and potential of applying a modularised construction over-clad system, based on advanced circularity, in the deep energy retrofit of social housing. The research is based on a …
