GRAPHICAL ABSTRACT
CHARLOTTE GALLENKAMP, ULRIKE I. KRAMM, JONNY PROPPE, VERA KREWALD
CALIBRATION OF COMPUTATIONAL MÖSSBAUER SPECTROSCOPY TO UNRAVEL ACTIVE SITES IN FENC-CATALYSTS FOR THE OXYGEN REDUCTION REACTION
Using density functional theory, computational Mössbauer spectroscopy is calibrated for FeN4 sites likely present in amorphous FeNC catalysts for the oxygen reduction reaction. The differentiability of common FeNC Mössbauer signatures is assessed considering both the isomer shift and the quadrupole splitting.