Search for dissertations about: "Models of surface chemical reactions"

Showing result 1 - 5 of 57 swedish dissertations containing the words Models of surface chemical reactions.

2. 1. Reactions of aqueous radiolysis products with oxide surfaces : An experimental and DFT study

   Author : Cláudio Miguel Lousada Patrício; Mats Jonsson; Jean-Philippe Renault; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; hydrogen peroxide; hydrogen production; metal; oxides; lanthanide; catalysis; density functional theory; surface; reactions; chemistry; SRA - Energy; SRA - Energi; SRA - Production; SRA - Produktion;

   Abstract : The reactions between aqueous radiolysis products and oxide surfaces are important in nuclear technology in many ways. In solid-liquid systems, they affect (and at the same time are dependent on) both the solution chemistry and the stability of materials under the influence of ionizing radiation. READ MORE

4. 2. Electric Fields for Surface Design and Chemical Analysis

   Author : Christian Ulrich; Fredrik Björefors; Ingemar Lundström; Tautgirdas Ruzgas; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Electric fields; Surface design; Chemical analysis; Bipolar electrodes; Impedance spectroscopy; Electrochemistry; Elektrokemi; Chemical physics; Kemisk fysik; Physical chemistry; Fysikalisk kemi; Surface and colloid chemistry; Yt- och kolloidkemi;

   Abstract : This thesis deals with the use of electric fields for evaluation and control of chemical systems. An electric field can result in the flow of charge across an interface between a metal and a solution, by means of chemical reactions. This interplay between electricity and chemistry, i.e. READ MORE

5. 3. Quantum Chemical Studies of Aromatic Substitution Reactions

   Author : Magnus Liljenberg; Tore Brinck; Leif Eriksson; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Abstract : In this thesis, density functional theory (DFT) is used to investigate the mechanisms and reactivities of electrophilic and nucleophilic aromatic substitution reactions (SEAr and SNAr respectively). For SEAr, the σ-complex intermediate is preceded by one (halogenation) or two (nitration) π-complex intermediates. READ MORE

6. 4. Surface reactions in aqueous suspensions of fluorapatite and iron oxides

   Author : Mathias Jarlbring; Luleå tekniska universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry of Interfaces; Gränsytors kemi;

   Abstract : The main objectives have been to study and model surface reactions of aqueous suspen-sions of minerals with relevance to the dephosphorization of iron oxides by reverse froth flotation. Synthetic hematite, maghemite and fluorapatite in colloidal forms were prepared and thoroughly characterized using XRD, SEM, BET, FT-IR and FT-Raman. READ MORE

7. 5. A theoretical perspective on photoinduced reactions - based on quantum chemical models and non-adiabatic molecular dynamics

   Author : Sambit Das; Michael Odelius; Mårten Ahlquist; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Non-adiabatic dynamics; Molecular dynamics; Surface hopping; TDDFT; X-ray absorption spectroscopy; kemisk fysik; Chemical Physics;

   Abstract : The broad range of applications for photochemical reactions is the result of light-matter interaction at the electronic level. The diverse application of photochemistry in various fields, including photovoltaic materials, molecular switches, and biological systems are due to electronic and structural transformations induced by photoexcitation as well as molecular alteration due to electron and charge transfer. READ MORE