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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
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 …
Conversion Of Lignocellulose Biomass From Date Palm Waste To High Value Chemicals, Emmanuel Galiwango
Conversion Of Lignocellulose Biomass From Date Palm Waste To High Value Chemicals, Emmanuel Galiwango
Dissertations
Lignocellulose biomass has gained growing popularity because of its low cost of production compared to food crops, it solves problems of food and energy security, can grow in various climates and land, and it is CO2 neutral. Date palm trees produce large amounts of fibrous wastes that are good sources of lignocellulose. There are over 40 million date palm trees in UAE and most of their lignocellulosic wastes (i.e., leaves, surface fibers, bunches, etc.) are currently used for low value applications such as compost or electric generation. However, the lignocellulosic components of this waste stream have the potential to …
Functionalization Of 2d-Zno For Selective Gas Sensing: First-Principles Analysis, Alaa F. M. Shaheen
Functionalization Of 2d-Zno For Selective Gas Sensing: First-Principles Analysis, Alaa F. M. Shaheen
Mechanical Engineering Theses
The scope of this MSc thesis is to theoretically search for suitable materials and relevant factors (e.g., dopants and catalysts) to induce gas sensing (GS) selectivity towards harmful gases such as H2, H2S, and CO2, under ambient conditions. We chose as material 2D-ZnO Honeycomb in the form of nanoribbon (ZnO-NR), which is very promising in the gas sensing applications. We employed a state-of-the-art computational method, based on a combination of the density-functional theory (DFT) and the Non-Equilibrium Green’s Functions (NEGF) formalism, which both are incorporated in Atomistic Toolkit (ATK) package. This package is famous …