Linear relationship between activation energies and reaction energies for coverage-dependent dissociation reactions on rhodium surfaces.
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.
Inderwildi
Oliver R
OR
Interdisciplinary Centre for Scientific Computing of the University of Heidelberg, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany. oliver.inderwildi@iwr.uni-heidelberg.de
Lebiedz
Dirk
D
Warnatz
Jürgen
J
D016014:Linear Models; D009569:Nitric Oxide / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D012238:Rhodium / Q000737:chemistry*; D013499:Surface Properties; D013816:Thermodynamics
D009569:Nitric Oxide; D012238:Rhodium; D010100:Oxygen