Nemera, Kenate (PhD)Aregay, Mulugeta2018-07-022023-11-092018-07-022023-11-092017-07http://10.90.10.223:4000/handle/123456789/5227In this work, polymorphic models of the structures of PdO is considered. We used a relevant quantum mechanical and molecular simulation methods to investigate the formation energy, surface energy, polymorphic structure, lattice constants and the reaction path of the reactants and products in the electrolyte of a solid oxide fuel cell. These concepts were approached through possible presence of favored reaction sites in the structures of the geometries. We used the atomic simulation environment to make the models and we made calculations of the equations of state with density functional theory methods to obtain the most optimized geometries of the structures. Phase diagram calculations was included to describe the stable geometries from thermodynamic point of view. The barriers of dissociation was investigated with nudged elastic band methodenInvestigating Functional PropertiesThesis