Sökning: "Pjotrs Žguns"

Hittade 2 avhandlingar innehållade orden Pjotrs Žguns.

  1. 1. First Principles Modelling of Clean Energy Materials

    Författare :Pjotrs Žguns; Natalia Skorodumova; Andrei Ruban; Susanne Mirbt; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; DFT; energy; catalysis; ionic conductors; SOFC; adatom charging; anharmonicity; configurational energy; Materials Science and Engineering; Teknisk materialvetenskap;

    Sammanfattning : This licentiate thesis presents the density functional theory study on clean energy materials relevant for catalysis applications, and for solid oxide fuel cells.In the first part of the thesis the metal supported ultrathin films, namely ScN/Mo, MgO/Mo and NaF/Mo are considered, and the Cu atom adsorption and charging on them is explored. LÄS MER

  3. 2. Configurational Thermodynamics of the CeO2-Gd2O3 System : A Combined DFT, Cluster Expansion and Monte Carlo Approach to Bulk and Interfaces

    Författare :Pjotrs A. Žguns; Natalia V. Skorodumova; Andrei V. Ruban; María Verónica Ganduglia-Pirovano; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : In this thesis, we study the configurational thermodynamics of Ce1-xGdxO2-x/2 x ≤ 1 or CGO. We apply a combined Density Functional Theory (DFT), cluster expansion and Monte Carlo (MC) approach in which the configurational energy of CGO is described by means of the Ising-type Hamiltonian. LÄS MER