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