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Updated: Jul 28, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Unveiling the atomistic and electronic structure of NiII-NO adduct in a MOF-based catalyst by EPR spectroscopy and
Kavipriya Thangavel1,2, Paolo Cleto Bruzzese1,3, Matthias Mendt1
1Felix Bloch Institute for Solid State Physics, Leipzig University, Linnéstraße 5, 04103 Leipzig, Germany. poeppl@physik.uni-leipzig.de.
Abstract:
The nature of the chemical bonding between NO and open-shell NiII ions docked in a metal-organic framework is fully characterized by EPR spectroscopy and computational methods. High-frequency EPR experiments reveal the presence of unsaturated NiII ions displaying five-fold coordination. Upon NO adsorption, in conjunction with advanced EPR methodologies and DFT/CASSCF modelling, the covalency of the metal-NO and metal-framework bonds is directly quantified. This enables unravelling the complex electronic structure of NiII-NO species and retrieving their microscopic structure.
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Crystal Field Theory - Octahedral Complexes
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