Issue 7, 2021

Spectroscopic discernibility of dopants and axial ligands in pyridinic FeN4 environments relevant to single-atom catalysts

Abstract

Single-atom catalysts (SACs) activate small molecules, e.g. the oxygen reduction reaction is catalysed by FeNC materials. Because the nature of active site(s) in this type of SAC is unclear, spectroscopic and computational insights are needed to clarify the atomistic composition and electronic structure. Using quantum chemistry, we show that key features of [Fe{phen2A2}L]n+ complexes (A = CH, N with n = 0, A = O with n = 0, 2; L = OH, Cl) can be differentiated spectroscopically.

Graphical abstract: Spectroscopic discernibility of dopants and axial ligands in pyridinic FeN4 environments relevant to single-atom catalysts

Supplementary files

Article information

Article type
Communication
Submitted
15 सितम्बर 2020
Accepted
07 दिसम्बर 2020
First published
10 दिसम्बर 2020

Chem. Commun., 2021,57, 859-862

Spectroscopic discernibility of dopants and axial ligands in pyridinic FeN4 environments relevant to single-atom catalysts

C. Gallenkamp, U. I. Kramm and V. Krewald, Chem. Commun., 2021, 57, 859 DOI: 10.1039/D0CC06237E

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