Search for dissertations about: "Micael Baudin"

Found 3 swedish dissertations containing the words Micael Baudin.

  2. 1. Dynamics of metal oxides surfaces and the connection to reactivity

    Author : Micael Baudin; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry; metal oxide surfaces; single crystal; molecular dynamics; dynamical effects onreactivity; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

    Abstract : Many interesting chemical and physical phenomena which take place on surfaces of metaloxides rely on the material's ability to repeatedly alter the electronic surface structure. Formost metal oxides this functionality is connected to the degree of non-stoichiometry andthe presence of structural defects. READ MORE

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

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

    Abstract : 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. READ MORE

  5. 3. Combined Molecular Dynamics and Embedded-Cluster Calculations in Metal Oxide Surface Chemistry

    Author : Björn Herschend; Kersti Hermansson; Micael Baudin; Joachim Sauer; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; embedded-cluster; ab initio; molecular dynamics; metal oxide; ceria; magnesium oxide; adsorption; surface defect; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Abstract : The development and improvement of the functionality of metal oxides in heterogeneous catalysis and other surface chemical processes can greatly benefit from an atomic-level understanding of the surface chemistry. Atomistic calculations such as quantum mechanical (QM) calculations and molecular dynamics (MD) simulations can provide highly detailed information about the atomic and electronic structure, and constitute valuable complements to experimental surface science techniques. READ MORE