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Updated: Aug 15, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Linear relationship between activation energies and reaction energies for coverage-dependent dissociation reactions
Oliver R Inderwildi1, Dirk Lebiedz, Jürgen Warnatz
1Interdisciplinary Centre for Scientific Computing of the University of Heidelberg, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany. oliver.inderwildi@iwr.uni-heidelberg.de
Abstract:
Evidence of a relationship between activation energies and enthalpy changes of various dissociation reactions on transition metals has been reported recently. A reconsideration of density functional theory results for dissociation energies of oxygen and NO on different rhodium surfaces (low-index and stepped) and their dependencies on oxygen precoverage reveal that also here a linear Brønsted-Evans-Polanyi (BEP) relationship exists. The establishment of such a general concept would be of tremendous importance for the development of detailed, elementary-step reaction mechanisms, because the activation energies of reaction steps as well as their coverage dependencies could be estimated based on the adsorption energies calculated by means of DFT.
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