Investigating Functional Properties of PdO as a Component 0f Fuel Cell Materials
No Thumbnail Available
Date
2017-07
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Addis Ababa University
Abstract
In 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 method
Description
Keywords
Investigating Functional Properties