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

^*Corresponding author for this work

Universidad Simón Bolívar
Institute Venezolane de Inuestigaciones Cientificas (IVIC)

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

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 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.

Original language	English
Pages (from-to)	395-403
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	254
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(92)80084-Y
State	Published - 12 Feb 1992
Externally published	Yes

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title = "Theoretical calculations for catalytic activation of N2 on a modelled iron adsorption site",

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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T1 - Theoretical calculations for catalytic activation of N2 on a modelled iron adsorption site

AU - Rincón, Luis

AU - Ruette, Fernando

AU - Hernández, Antonio

PY - 1992/2/12

Y1 - 1992/2/12

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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U2 - 10.1016/0166-1280(92)80084-Y

DO - 10.1016/0166-1280(92)80084-Y

M3 - Artículo

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VL - 254

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - C

ER -

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

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