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Showing result 1 - 5 of 7 swedish dissertations matching the above criteria.

2. 1. Theoretical Studies on CO2 Reduction Electrocatalysts

   Author : Xiaoyu Chen; Mårten S. G. Ahlquist; Sandra Luber; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computational Chemistry; CO2 reduction; electrocatalysis; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Abstract : The atmospheric CO2 concentration has increased by more than 20% since 1980s and has now reached the highest level than at any point in the past 800 000 years. Electrochemical CO2 reductions are receiving particular in- terest as the apparatus are relatively easy to maintain and cheap to operate. READ MORE

4. 2. 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

5. 3. From Molecular Catalysts to Hybrid Electrodes: A Theoretical Guide

   Author : de Gracia Triviño Juan Angel; Mårten S. G. Ahlquist; Aleksandra Vojvodic; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Abstract : The industrial revolution thrived our society to great technological advancement and a shift from an agrarian to an industrial society. Besides this fact, the side effect has been the development of a society highly dependent on energy, and the main sources of energy are based on non-renewable fossil fuels. READ MORE

6. 4. Computational Studies on Homogeneous Water Oxidation Catalysts

   Author : Ge Li; Mårten S. G. Ahlquist; Moyses Araujo; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computational studies; homogeneous; water oxidation catalysts; ruthenium; iron; mechanisms; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Abstract : To combat the increasing energy demand and climate change, artificial photosynthesis is a promising approach to producing renewables by storing energy into chemicals and fuels. Water oxidation, responsible for offering electrons and protons to the reduction reactions, suffers from slow kinetics. READ MORE

7. 5. Modelling and Simulation of Electro-catalysts for Green Energy : From Solvated Complexes to Solid-Liquid Interfaces

   Author : Jose Luis Lima de Jesus Silva; Moyses Araujo; Mårten Ahlquist; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Catalysis; Hydrogen Evolution Reaction; Hybrid Structures; Ruthenium Complexes; XPS; OER; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Abstract : In this thesis, I have worked with solid-liquid interfaces, adsorbed molecules on the surface, and solvated complexes using Density Functional Theory (DFT) calculations to find possible signatures that could help design suitable energy materials. More specifically, I have explored hybrid electrocatalysts for hydrogen evolution reaction (HER), XPS fingerprints of gas-phase melamine (monomer, dimer, trimer, and hexagonal packed arrangement), hexagonally packed melamine adsorbed on the Au(111) surface, and high-valence Ruthenium complexes along a reaction pathway in aqueous solution through a joint theory-experiment approach. READ MORE