Elucidating the Structural Composition of an Fe-N-C Catalyst by Nuclear- and Electron-Resonance Techniques

Fe-N-C catalysts are very promising materials for fuel cells and metal-air batteries. This work gives fundamental insights into the structural composition of an Fe-N-C catalyst and highlights the importance of an in-depth characterization. By nuclear- and electron-resonance techniques, we are able to show that even after mild pyrolysis and acid leaching, the catalyst contains considerable fractions of α-iron and, surprisingly, iron oxide. Our work makes it questionable to what extent FeN₄ sites can be present in Fe-N-C catalysts prepared by pyrolysis at 900 °C and above. The simulation of the iron partial density of phonon states enables the identification of three FeN₄ species in our catalyst, one of them comprising a sixfold coordination with end-on bonded oxygen as one of the axial ligands.