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

Luis Rincón; Fernando Ruette; Antonio Hernández

doi:10.1016/0166-1280(92)80084-Y

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

Luis Rincón^*
, Fernando Ruette
, Antonio Hernández

^*Autor correspondiente de este trabajo

Universidad Simón Bolívar
Institute Venezolane de Inuestigaciones Cientificas (IVIC)

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

11 Citas (Scopus)

Resumen

MINDO/SR-UHF calculations were done on [FeN₂]^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 N₂ on iron adsorption sites. All systems studied in the end-on geometry were found to be stable. The adsorption energy of N₂ increases in the order. [FeN₂]^- > [FeN₂]^o > [FeN₂]⁺. The N-N bond is activated by the electronic transfer from Fe^q to N₂ in all cases, this effect is particularly large for the [FeN₂]^- system. Side-on interaction leads to thermodynamically unstable systems with a highly activated N₂ 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.

Idioma original	Inglés
Páginas (desde-hasta)	395-403
Número de páginas	9
Publicación	Journal of Molecular Structure: THEOCHEM
Volumen	254
N.º	C
DOI	https://doi.org/10.1016/0166-1280(92)80084-Y
Estado	Publicada - 12 feb 1992
Publicado de forma externa	Sí

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abstract = "MINDO/SR-UHF calculations were done on [FeN2]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 N2 on iron adsorption sites. All systems studied in the end-on geometry were found to be stable. The adsorption energy of N2 increases in the order. [FeN2]- > [FeN2]o > [FeN2]+. The N-N bond is activated by the electronic transfer from Feq to N2 in all cases, this effect is particularly large for the [FeN2]- system. Side-on interaction leads to thermodynamically unstable systems with a highly activated N2 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.",

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AU - Ruette, Fernando

AU - Hernández, Antonio

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N2 - MINDO/SR-UHF calculations were done on [FeN2]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 N2 on iron adsorption sites. All systems studied in the end-on geometry were found to be stable. The adsorption energy of N2 increases in the order. [FeN2]- > [FeN2]o > [FeN2]+. The N-N bond is activated by the electronic transfer from Feq to N2 in all cases, this effect is particularly large for the [FeN2]- system. Side-on interaction leads to thermodynamically unstable systems with a highly activated N2 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.

AB - MINDO/SR-UHF calculations were done on [FeN2]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 N2 on iron adsorption sites. All systems studied in the end-on geometry were found to be stable. The adsorption energy of N2 increases in the order. [FeN2]- > [FeN2]o > [FeN2]+. The N-N bond is activated by the electronic transfer from Feq to N2 in all cases, this effect is particularly large for the [FeN2]- system. Side-on interaction leads to thermodynamically unstable systems with a highly activated N2 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.

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