Sökning: "ab-initio"
Visar resultat 11 - 15 av 329 avhandlingar innehållade ordet ab-initio.
11. Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis
Sammanfattning : Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. LÄS MER
12. New Electrolyte Materials for Lithium Batteries and Fuel Cells - an ab initio and vibrational spectroscopy study
Sammanfattning : In order to reduce our fossil based energy consumption there is an urge for new energy storage and conversion devices such as lithium batteries and fuel cells for more efficient energy use. The heart of these devices is an ion conducting electrolyte which needs to provide high performance at low cost. LÄS MER
13. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure
Sammanfattning : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. LÄS MER
14. Ab initio Interlayer Potentials For Metals and Alloys
Sammanfattning : Many modern materials and material systems are layered. The properties related to layers are connected to interactions between atomic layers. In the present thesis, we introduce the interlayer potential (ILP), a novel model potential which fully describes the interaction between layers. LÄS MER
15. Electronic Structure and Core-Hole Dynamics of Ozone : Synchrotron-radiation based studies and ab-initio calculations
Sammanfattning : The electronic structure of the ozone molecule O3 has been studied with spectroscopy techniques and computations. The investigation was focused on O3 in a core-hole state. The electronic configuration and the nuclear dynamics have been found to be highly correlated. LÄS MER
