Nitrogen Adsorption and Hydrogenation on a MoFe6S9 Complex

Thomas Holm Rod; Bjørk Hammer; Jens Kehlet Nørskov

doi:10.1103/PhysRevLett.82.4054

Nitrogen Adsorption and Hydrogenation on a MoFe6S9 Complex

Thomas Holm Rod, Bjørk Hammer, Jens Kehlet Nørskov

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Abstract

The enzyme nitrogenase catalyzes the biological nitrogen fixation where N-2 is reduced to NH3. Density functional calculations are presented of the bonding and hydrogenation of N-2 on a MoFe6S9 complex constructed to model aspects of the active site of nitrogenase. N-2 is found to bind end on to one of the Fe atoms. A complete energy diagram for the addition of hydrogen to the MoFe6S9 complex with and without N-2 is given, and a mechanism for ammonia synthesis is proposed on this basis.

Original language	English
Journal	Physical Review Letters
Volume	82
Issue number	20
Pages (from-to)	4054-4057
ISSN	0031-9007
DOIs	https://doi.org/10.1103/PhysRevLett.82.4054
Publication status	Published - 1999

Bibliographical note

Copyright (1999) by the American Physical Society.

Keywords

SURFACE
P-CLUSTER
FEMO-COFACTOR
CATALYSIS
PROTEIN
PASTEURIANUM
AZOTOBACTER-VINELANDII
DINITROGEN
AMMONIA-SYNTHESIS
PSEUDOPOTENTIALS

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10.1103/PhysRevLett.82.4054

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title = "Nitrogen Adsorption and Hydrogenation on a MoFe6S9 Complex",

abstract = "The enzyme nitrogenase catalyzes the biological nitrogen fixation where N-2 is reduced to NH3. Density functional calculations are presented of the bonding and hydrogenation of N-2 on a MoFe6S9 complex constructed to model aspects of the active site of nitrogenase. N-2 is found to bind end on to one of the Fe atoms. A complete energy diagram for the addition of hydrogen to the MoFe6S9 complex with and without N-2 is given, and a mechanism for ammonia synthesis is proposed on this basis.",

keywords = "SURFACE, P-CLUSTER, FEMO-COFACTOR, CATALYSIS, PROTEIN, PASTEURIANUM, AZOTOBACTER-VINELANDII, DINITROGEN, AMMONIA-SYNTHESIS, PSEUDOPOTENTIALS",

author = "Rod, {Thomas Holm} and Bj{\o}rk Hammer and N{\o}rskov, {Jens Kehlet}",

note = "Copyright (1999) by the American Physical Society.",

year = "1999",

doi = "10.1103/PhysRevLett.82.4054",

language = "English",

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pages = "4054--4057",

journal = "Physical Review Letters",

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T1 - Nitrogen Adsorption and Hydrogenation on a MoFe6S9 Complex

AU - Rod, Thomas Holm

AU - Hammer, Bjørk

AU - Nørskov, Jens Kehlet

N1 - Copyright (1999) by the American Physical Society.

PY - 1999

Y1 - 1999

N2 - The enzyme nitrogenase catalyzes the biological nitrogen fixation where N-2 is reduced to NH3. Density functional calculations are presented of the bonding and hydrogenation of N-2 on a MoFe6S9 complex constructed to model aspects of the active site of nitrogenase. N-2 is found to bind end on to one of the Fe atoms. A complete energy diagram for the addition of hydrogen to the MoFe6S9 complex with and without N-2 is given, and a mechanism for ammonia synthesis is proposed on this basis.

AB - The enzyme nitrogenase catalyzes the biological nitrogen fixation where N-2 is reduced to NH3. Density functional calculations are presented of the bonding and hydrogenation of N-2 on a MoFe6S9 complex constructed to model aspects of the active site of nitrogenase. N-2 is found to bind end on to one of the Fe atoms. A complete energy diagram for the addition of hydrogen to the MoFe6S9 complex with and without N-2 is given, and a mechanism for ammonia synthesis is proposed on this basis.

KW - SURFACE

KW - P-CLUSTER

KW - FEMO-COFACTOR

KW - CATALYSIS

KW - PROTEIN

KW - PASTEURIANUM

KW - AZOTOBACTER-VINELANDII

KW - DINITROGEN

KW - AMMONIA-SYNTHESIS

KW - PSEUDOPOTENTIALS

U2 - 10.1103/PhysRevLett.82.4054

DO - 10.1103/PhysRevLett.82.4054

M3 - Journal article

VL - 82

SP - 4054

EP - 4057

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 20

ER -