The Brønsted–Evans–Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts

Using density functional calculations we show that there is an essentially linear relationship between the activation energy for N2 dissociation and the binding energy of atomic nitrogen on a range of transition metal surfaces. This relation, known as the Brønsted–Evans–Polanyi relation, is further...

Full description

Saved in:

Bibliographic Details
Published in:	Journal of catalysis 2001, Vol.197 (2), p.229-231
Main Authors:	Logadottir, A, Rod, T.H, Nørskov, J.K, Hammer, B, Dahl, S, Jacobsen, C.J.H
Format:	Article
Language:	eng
Subjects:	Catalysis Catalytic reactions Chemistry DFT calculations Exact sciences and technology General and physical chemistry kinetic N2 dissociation Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry transition metals
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
Summary:	Using density functional calculations we show that there is an essentially linear relationship between the activation energy for N2 dissociation and the binding energy of atomic nitrogen on a range of transition metal surfaces. This relation, known as the Brønsted–Evans–Polanyi relation, is further shown to depend on the structure of the active site. The consequences of the Brønsted–Evans–Polanyi relation in terms of the kinetics of the ammonia synthesis process under industrial conditions are discussed, and it is shown that the relation leads to a volcano-type dependence of the catalytic activity on the nitrogen heat of adsorption. The results show that density functional calculations can predict the relative catalytic activity of different transition metals.
ISSN:	0021-9517 1090-2694