Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "First principles calculations"
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First principles calculations of oxygen reduction reaction at fuel cell cathodes
(Elsevier B.V., 2020)The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO3-type materials ... -
Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations
(Elsevier B.V., 2018)In this study we simulate structural, electronic and phonon properties of MgAl2O4 spinel containing a single neutral oxygen interstitial (Oi) per crystalline L4 and L8 supercells, e.g., its dumbbell formed with one of the ...