FIRST PRINCIPLES CALCULATIONS OF ADVANCED PEROVSKITE SOLID SOLUTIONS FOR APPLICATIONS IN SOLID OXIDE FUEL CELLS AND PERMEATION MEMBRANES
WG4 members: Eugene Kotomin, Yuri Mastrikov, Denis Gryaznov
homepage: www1.cfi.lu.lv/teor/
We perform calculations of the defect formation and migration energies on the surface and in the bulk of multicomponent perovskite solid solutions (e.g. (Ba,Sr)(Co,Fe)O3) with a focus of oxygen reduction reaction and its rate-determining steps, in order to improve performance of existing materials and/or find new materials.
