A5003340681- Advancements in Solid Oxide Fuel Cells
- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Atmospheric chemistry and aerosols
- Atmospheric Ozone and Climate
- Atmospheric and Environmental Gas Dynamics
- Spectroscopy and Laser Applications
- CO2 Reduction Techniques and Catalysts
- Photoreceptor and optogenetics research
- Porphyrin and Phthalocyanine Chemistry
- Photochromic and Fluorescence Chemistry
Technical University of Denmark
2021
University of Copenhagen
2016-2018
We present a new systematic configurational sampling algorithm for investigating the potential energy surface of hydrated atmospheric molecular clusters. The is based on creating Fibonacci sphere around each atom in cluster and adding water molecules to point nine different orientations. For existing hydrogen bonds, displaced along bond, molecule placed between three Generated redundant structures are eliminated minimizing root-mean-square distance conformers. Initially, clusters sampled...
Using computational methods, we study the gas phase hydration of three different atmospherically relevant organic acids with up to 10 water molecules. We a dicarboxylic acid (pinic acid) and tricarboxylic (3-methyl-1,2,3-butanetricarboxylic (mbtca)) that are both identified as products from α-pinene oxidation reactions. also 2-oxohexanediperoxy (ohdpa) has been product cyclohexene autoxidation. To sample cluster structures, employ our recently developed systematic hydrate sampling technique...
Ceria is a promising material for cathodes in high-temperature CO2 electrolysis cells because ceria can become mixed electronic and ionic conductor through doping, which enables high surface area electrocatalysis. Here, we systemically investigate the effect of strain to enhance activity electrocatalytic CO2RR on CeO2(111) using density functional theory corrected on-site Coulomb interactions (DFT + U). We find that tensile decreases oxygen vacancy formation energy due downshift Ce 4f...
Catalytic oxidation of CO can remove toxic pollutants from gas emissions, whereas the reduction CO2 provide feedstock for fossil free products. Using density functional theory with a Hubbard U correction (DFT + U), into is investigated on reconstructed CeO2−x(110) facet at operatingsolid oxide electrolysis conditions. A reaction pathway identified nudged elastic band (NEB) through adsorption as monodentate carbonate, an intermediate CO2− and transition state to final adsorbed CO. The barrier...
We present four different computational methods for benchmarking the sampling and Rayleigh light scattering of atmospheric molecular clusters containing hydrogen bonds. For cluster configurational space we test both semi-empirical PM6 PM7 methods, as well density functional ωB97X-D with 6-31G 6-31++G(d,p) basis sets. As a model system study consisting one peroxide molecule (H2O2) 1-5 water molecules. Hydrogen is an important constituent in atmosphere where it acts oxidant. find that all show...