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Computational Study Of C-C Coupling Reactions On Heterogeneous Catalysts, Md Saeedur Rahman
Computational Study Of C-C Coupling Reactions On Heterogeneous Catalysts, Md Saeedur Rahman
LSU Doctoral Dissertations
The utilization of carbon dioxide (CO2) in chemical production has attracted global research interest. Reacting CO2 with methane (CH4) removes these greenhouse gases from the atmosphere and turns both compounds into building blocks for organic compound synthesis. A commonly explored pathway involves dry reforming of methane (DRM), which reacts CH4 and CO2 to form syngas, a mixture of H2 and CO. Syngas is a widely used feedstock for synthesizing chemicals ranging from methanol to fuels via the Fischer-Tropsch (FT) process. However, DRM has a large positive ΔGº, which requires the …
Computational Study Of The Reactions Of Heteroatomic Compounds On Ceo2, Suman Bhasker Ranganath
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, …
Theoretical Investigation Of Fundamental Cathode Processes In Metal-02 Batteries, Saurin Hiren Rawal
Theoretical Investigation Of Fundamental Cathode Processes In Metal-02 Batteries, Saurin Hiren Rawal
LSU Doctoral Dissertations
In this thesis we theoretically explore the different fundamental phenomena associated with metal-air batteries (where the metal can be Li, Na or K) using first principles density functional theory. We start by investigating the adsorption of the starting reactants/primary intermediates i.e. metal superoxides and superoxide anion on Au(111) and Au(211). We elucidate the influence of electric fields and the importance of including explicit solvents on the adsorption energy of these intermediates. We show that these effects are considerable and should be included for future reaction modeling of these batteries. Following this we investigate the reaction of M+ and O …
First-Principle Study On The Interaction Of Ligands With Gold And Effects On Catalytic Activities, Xun Cheng
First-Principle Study On The Interaction Of Ligands With Gold And Effects On Catalytic Activities, Xun Cheng
LSU Doctoral Dissertations
The extensive use of fossil fuels has increased the atmospheric concentration of CO2, resulting in global climate change. One way to mitigate the CO2 challenge is to convert it into useful chemicals electrocatalytically using renewable energies. Recent studies suggest that ligand-modified gold electrodes can enhance the Faradaic efficiency (FE) and selectivity of the electrochemical CO2 reduction reaction (CO2RR). This theoretical research, primarily based on density functional theory (DFT), has been carried out to understand the interactions of ligands with Au and possible effects on electrocatalytic activities. We systematically modeled and studied the adsorption of …
First-Principles Study On The Catalytic Role Of Cerium Dioxide In The Conversion Of Organic Compounds, Chuanlin Zhao
First-Principles Study On The Catalytic Role Of Cerium Dioxide In The Conversion Of Organic Compounds, Chuanlin Zhao
LSU Doctoral Dissertations
Ceria is an earth-abundant material that has been widely used in heterogeneous catalysis, environmental catalysis, and energy applications thanks for its ability to readily convert between different oxidation states. The objective of this study is to theoretically elucidate the reaction mechanisms for the conversion of model organic compounds on ceria, in order to gain insights for the design of cost-effective and selective ceria-based catalysts. Acetaldehyde, acetic acid, and para-nitrophenyl phosphate monoester were selected as the model compounds to probe ceria surfaces. Density functional theory calculations can provide accurate predictions of adsorption and reaction energetics, which can be used to …
Modeling Of Thermally Aware Carbon Nanotube And Graphene Based Post Cmos Vlsi Interconnect, K M Mohsin
Modeling Of Thermally Aware Carbon Nanotube And Graphene Based Post Cmos Vlsi Interconnect, K M Mohsin
LSU Doctoral Dissertations
This work studies various emerging reduced dimensional materials for very large-scale integration (VLSI) interconnects. The prime motivation of this work is to find an alternative to the existing Cu-based interconnect for post-CMOS technology nodes with an emphasis on thermal stability. Starting from the material modeling, this work includes material characterization, exploration of electronic properties, vibrational properties and to analyze performance as a VLSI interconnect. Using state of the art density functional theories (DFT) one-dimensional and two-dimensional materials were designed for exploring their electronic structures, transport properties and their circuit behaviors. Primarily carbon nanotube (CNT), graphene and graphene/copper based interconnects were …
Programmable Cmos Analog-To-Digital Converter Design And Testability, Rajiv Soundararajan
Programmable Cmos Analog-To-Digital Converter Design And Testability, Rajiv Soundararajan
LSU Doctoral Dissertations
In this work, a programmable second order oversampling CMOS delta-sigma analog-to-digital converter (ADC) design in 0.5µm n-well CMOS processes is presented for integration in sensor nodes for wireless sensor networks. The digital cascaded integrator comb (CIC) decimation filter is designed to operate at three different oversampling ratios of 16, 32 and 64 to give three different resolutions of 9, 12 and 14 bits, respectively which impact the power consumption of the sensor nodes. Since the major part of power consumed in the CIC decimator is by the integrators, an alternate design is introduced by inserting coder circuits and reusing the …