Theoretical calculations for catalytic activation of N2 on a modelled iron adsorption site

Abstract:

MINDO/SR-UHF calculations were done on [FeN<inf>2</inf>]^q(q = 1, 0 or -1 ) systems in end-on and side-on geometries in order to study the electronic and geometric factors that affect the adsorption of N<inf>2</inf> on iron adsorption sites. All systems studied in the end-on geometry were found to be stable. The adsorption energy of N<inf>2</inf> increases in the order. [FeN<inf>2</inf>]^- > [FeN<inf>2</inf>]^o > [FeN<inf>2</inf>]⁺. The N-N bond is activated by the electronic transfer from Fe^q to N<inf>2</inf> in all cases, this effect is particularly large for the [FeN<inf>2</inf>]^- system. Side-on interaction leads to thermodynamically unstable systems with a highly activated N<inf>2</inf> molecule. Distortion energy curves show high energy barriers in going from end-on to side-on geometries and very low barriers for the inverse process. © 1992.

Año de publicación:

1992

Keywords:

Fuente:

scopus

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