NDLI: BEP relations for $N_{2}$ dissociation over stepped transition metal and alloy surfaces

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Munter, Ture R. Bligaard, Thomas Christensen, Claus H. Nørskov, Jens K.
Description	Country affiliation: Denmark Author Affiliation: Munter TR ( Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, Lyngby, Denmark.)
Abstract	We present density functional theory (DFT) calculations for $N_{2}$ dissociation on stepped face-centred cubic (211) surface slabs. By using the same crystal structure, the same adsorption site for atomic nitrogen , and the same transition-state bond length of $N_{2}$ over a range of pure metal surfaces, a perfectly linear Brønsted–Evans–Polanyi (BEP) relation between the transition-state potential energy and the dissociative chemisorption energy is obtained. The perfect BEP relation, which extends over 12 eV in chemisorption energy, suggests that the manifestation of BEP relations for surface reactions is a general electronic structure effect, and that geometric effects are responsible for the scatter which is normally observed around the BEP line. The BEP relation is also shown to be valid for both surface and bulk alloys. The scatter is, however, larger than for the pure elements. This can be understood as a larger geometrical variance. To analyze the accuracy of the DFT calculations a detailed convergence study is performed for several adsorbates on stepped hexagonal close-packed and face-centred cubic Ru slabs.
File Format	HTM / HTML
ISSN	14639076
Issue Number	34
Journal	Physical Chemistry Chemical Physics
Volume Number	10
e-ISSN	14639084
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2008-09-14
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Discipline Physics Discipline Biophysics Discipline Chemistry
Alternative Title	BEP relations for N2 dissociation over stepped transition metal and alloy surfaces
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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