Sökning: "Kersti Hermansson"

Visar resultat 1 - 5 av 12 avhandlingar innehållade orden Kersti Hermansson.

  1. 1. The electron distribution in the bound water molecule

    Författare :Kersti Hermansson; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : .... LÄS MER

  3. 2. Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water

    Författare :Sami Amira; Kersti Hermansson; Imre Bako; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; Car-Parrinello molecular dynamics simulations; ab initio calculations; ion; copper; aluminium; metal ion; water; aqueous solution; solvation; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Sammanfattning : The aqueous solvation of metal ions is one of the long-standing and complex problems in chemistry, with implications for and applications in a broad range of biochemical and electrochemical systems, where water is the all-pervasive medium.This thesis describes computer simulations of Al3+(aq), Fe2+(aq), Fe3+(aq) and Cu2+(aq). LÄS MER

  4. 3. Oxygen Storage Chemistry of Nanoceria

    Författare :Dou Du; Kersti Hermansson; Peter Broqvist; Pavlin D. Mitev; Joachim Paier; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Nanoceria; Density Functional Theory; Hybrid Functional; Oxygen Storage Capacity.; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

    Sammanfattning : The versatile redox chemistry of ceria (CeO2) originates from its Ce4f electron, which plays the key role in changing the oxidation state of Ce between +IV and +III. Ceria is, among other things, a material that can act as a powerful oxygen buffer with a high oxygen storage capacity (OSC). LÄS MER

  5. 4. Dynamics in Ceria and Related Materials from Molecular Dynamics and Lattice Dynamics

    Författare :Anders Gotte; Kersti Hermansson; Micael Baudin; Anatoly Belonoshko; Uppsala universitet; []
    Nyckelord :Inorganic chemistry; molecular dynamics; diffusion; surface dynamics; ionic surfaces; Oorganisk kemi;

    Sammanfattning : In discussions of heterogeneous catalysis and other surface-related phenomena, the dynamical properties of the catalytic material are often neglected, even at elevated temperatures. An example is the three-way catalyst (TWC), used for treatment of exhaust gases from combustion engines operating at several hundred degrees Celsius. LÄS MER

  7. 5. Chemistry and Physics of Cu and H2O on ZnO Surfaces : Electron Transfer, Surface Triangles, and Theory

    Författare :Matti Hellström; Kersti Hermansson; Peter Broqvist; Daniel Spångbeg; Jörg Behler; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; catalysis; density functional theory; SCC-DFTB; band-filling correction;

    Sammanfattning : This thesis discusses the chemistry and physics of Cu and H2O on ZnO surfaces, based primarily on results from quantum chemical calculations. The underlying context is heterogeneous catalysis, where Cu/ZnO-mixtures are used in the industrial synthesis of methanol and in the water gas shift reaction. LÄS MER