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First principles calculations of oxygen reduction reaction at fuel cell cathodes

2020

This study was partly supported by M-ERA-NET project SunToChem (EK, YM). The computer resources were provided by Stuttgart Super-computing Center (Project DEFTD 12939). Authors thank E. Heifets, M. M. Kuklja, M. Arrigoni, D. Morgan, R. Evarestov, and D. Gryaznov for fruitful discussions.

Materials scienceCathode materialsKineticsAb initioOxideAnalytical chemistry02 engineering and technology010402 general chemistry01 natural sciencesAnalytical Chemistrylaw.inventionOxygen reduction Reaction (ORR)chemistry.chemical_compoundSurface arealawVacancy defectElectrochemistry:NATURAL SCIENCES:Physics [Research Subject Categories]PerovskitesFuel cellsPerovskite (structure)Rate determining step021001 nanoscience & nanotechnologyRate-determining stepCathode0104 chemical sciencesPolar surfaceschemistry0210 nano-technologyFirst principles calculations
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