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.