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Full-Text Articles in Catalysis and Reaction Engineering
Development Of Density-Functional Tight-Binding Methods For Chemical Energy Science, Quan Vuong
Development Of Density-Functional Tight-Binding Methods For Chemical Energy Science, Quan Vuong
Doctoral Dissertations
Density-functional tight-binding (DFTB) method is an approximation to the popular first-principles density functional theory (DFT) method. Recently, DFTB has gained considerable visibility due to its inexpensive computational requirements that confer it the capability of sustaining long-timescale reactive molecular dynamics (MD) simulations while providing an explicit description of electronic structure at all time steps. This capability allows the description of bond formation and breaking processes, as well as charge polarization and charge transfer phenomena, with accuracy and transferability beyond comparable classical reactive force fields. It has thus been employed successfully in the simulation of many complex chemical processes. However, its applications …
Multiscale Modeling Approach To Understand Active Sites In Non-Conventional Catalyst Layers For Fuel Cell Applications, Diana Constanza Orozco Gallo
Multiscale Modeling Approach To Understand Active Sites In Non-Conventional Catalyst Layers For Fuel Cell Applications, Diana Constanza Orozco Gallo
Doctoral Dissertations
Fuel cells development required stable, active and more abundant catalytic materials. Oxygen reduction reaction (ORR) is the key process to enhance better activity and reduce the fabrication costs. Pt-based has proven to be the best catalyst for ORR and greater efforts has been made in terms of reducing the Pt content in the electrodes, reduce electrode thickness and enhance better catalytic activities. To overcome many of the challenges present, the catalyst layer studies are the great importance in the fuel cell community. Understanding catalyst layer with new catalytic materials, and configurations requires the development of methodological approach to relate structure, …
Development And Demonstration Of Critical Components Of Aluminum Based Energy Storage Devices Using The Chloroaluminate Ionic Liquids, Mengqi Zhang
Doctoral Dissertations
This dissertation considers the development of porous carbon materials as the substrates for Al deposition/dissolution in an Al based ionic liquid flow battery (ILFB) and demonstration of an Al based hybrid supercapacitor. The Aluminum chloride/ 1-ethyl-3-methylimidazolium chloride chloroaluminate ionic liquid is utilized as the electrolyte for these Al based energy storage devices. The ILFB has less capital cost than the all-vanadium redox flow battery because of the inexpensive AlCl3. The feasibility to equip a tank of solid aluminum chloride in an ILFB system aiming to improve energy density is investigated. A critical range of temperature data (50-130 celsius …