Original scientific paper

A Theoretical Study of the Influence of Surface Structure on Chemisorption of Nitrogen on Iron Single-Crystal Faces

Emanuele Ortoleva ; Department of Physical Chemistry and Electrochemistry and C.N.R. Center, University of Milan, via Golgi 19, 20133 Milan, Italy
Massimo Simonetta ; Department of Physical Chemistry and Electrochemistry and C.N.R. Center, University of Milan, via Golgi 19, 20133 Milan, Italy

Abstract

An Extended Ruckel (E. H.) calculation was performed for the
energy of Fex clusters (with x = 9, 10, 13, 15, 18) that are used to
model the 111, 100, 110 surface planes of an iron single-crystal.
Interaction energies of atomic and molecular nitrogen with each
cluster were calculated for different geometrical configurations of
the system. From this data thermodynamic and kinetic considerations
allowed the following order of reactivity of the different
surfaces, in ammonia synthesis, to be estabilished: 111 > 100 > 110.
Comparison with experimental results is more than satisfactory.

Keywords

Hrčak ID:

194030

URI

https://hrcak.srce.hr/194030

Publication date:

21.5.1985.

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