Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 7 of 7 for “"reaction energetics"”.
-
Ab-initio and thermodynamic study of 123I-MIBG and 76Br-MBBG : choosing an effective tracer and theoretical study of the binding mechanism of 1-allyl 2-Thiourea as a functional monomer of Methyl Nitrate template
The study of mechanisms of reactions, how molecules bind, reaction energetics, and thermochemistry of chemical reactions is possible computationally. This is because computational methods are well able to help understand and also describe the dynamics of chemical bonding -- forming and breaking of …
-
Insight into the structure and reactivity at solid-liquid interfaces
… Theory (DFT), to calculate the dynamics and energetics of the reacting systems. Whereas the last chapter deals with using high dimensional neural network (HDNN) potentials to describe the structure and reaction energetics at the HCl(aq)/Pt(111) interface. This theoretical work is inspired by …
-
Electrochemical Synthesis and Characterisation of Multimetallic Nanostructured Electrocatalysts
… surface-limited redox-replacement (SLRR) reactions of underpotentially-deposited or overpotentially-deposited copper, potentiostatic dealloying, direct spontaneous deposition of noble metals (without intermediary steps involving redox-replacement templating reactions) as well as sequential …
-
Revealing Structural and Spin-state Dependent Reactivity of Single Atom Catalysts (SACs) with Systematically Improvable Computational Tools
… technologies, particularly for challenging reactions such as methane-to-methanol conversion and the oxygen reduction reaction (ORR) important for fuel cells. Single-atom catalysts (SACs), particularly doped graphitic catalysts, have emerged as a promising class of materials. SACs combine the …
-
Aspects of the mechanisms of alkaline hydrolysis of amino acid esters
… mol 1⁻¹. From this temperature dependence, the energetics of the reactions (ΔG˚ , ΔH˚ , ΔS0˚values) were determined and examined. The ester hydrochlorides of the 2-amino acids have pK_a^T values that are about 2 units lower than the corresponding n-alkylammoniums. The major contributors to this …
-
The mobility of oxygen containing species (OCS*) over Pt-based catalyst surfaces: Impact on the oxygen reduction reaction (ORR) activity
… is the sluggish kinetics of the oxygen reduction reaction (ORR). To further enable wide-scale commercialisation of PEMFCs for automotive applications, major improvements in the ORR catalyst are therefore needed. An in depth understanding of the ORR mechanism over Pt surfaces can enable rational …
-
Pyrolysis and Hydrodynamics of Fluidized Bed Media
… This method was effective for modeling simple reactions but not for complex decomposition. Advanced method was developed to model mass loss using kinetic reactions. Kinetic models were expanded to multiple reactions, and an approach was developed to identify suitable multiple reaction …