Linear relationship between activation energies and reaction energies for coverage-dependent dissociation reactions on rhodium surfaces.

Journal article

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: Inderwildi, O; Lebiedz, D; Warnatz, J

• Journal: Physical chemistry chemical physics : PCCP
• Volume: 7
• Issue: 13
• Pages: 2552-2553
• Publication date: 2005-07-01
• DOI: 10.1039/b506773a
• EISSN: 1463-9084
• ISSN: 1463-9076
• Language: English
• Keywords: Rhodium; Linear Models; Oxygen; Nitric Oxide; Surface Properties; Thermodynamics