Reactivity of Diatomic Molecules on Cu(100)

M.A.W.M. van Daelen; M. Neurock; R.A. Santen, van

doi:10.1016/S0039-6028(98)00640-2

Reactivity of Diatomic Molecules on Cu(100)

M.A.W.M. van Daelen, M. Neurock, R.A. Santen, van

Inorganic Materials & Catalysis

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

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Abstract

The reactivity of the diatomic molecules O-2, N-2, CO and NO on Cu(100) has been studied on cluster models using first principles density functional calculations. For each molecule the dissociation was studied at top, bridge and hollow surface sites. The barriers for dissociation on the energetically most favorable reaction pathways were ordered as O-2

Original language	English
Pages (from-to)	247-260
Number of pages	13
Journal	Surface Science
Volume	417
Issue number	2-3
DOIs	https://doi.org/10.1016/S0039-6028(98)00640-2
Publication status	Published - 1998

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10.1016/S0039-6028(98)00640-2

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@article{356410656b104d80990e90462a7e0bd8,

title = "Reactivity of Diatomic Molecules on Cu(100)",

abstract = "The reactivity of the diatomic molecules O-2, N-2, CO and NO on Cu(100) has been studied on cluster models using first principles density functional calculations. For each molecule the dissociation was studied at top, bridge and hollow surface sites. The barriers for dissociation on the energetically most favorable reaction pathways were ordered as O-2",

author = "{van Daelen}, M.A.W.M. and M. Neurock and {Santen, van}, R.A.",

year = "1998",

doi = "10.1016/S0039-6028(98)00640-2",

language = "English",

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journal = "Surface Science",

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publisher = "Elsevier",

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T1 - Reactivity of Diatomic Molecules on Cu(100)

AU - van Daelen, M.A.W.M.

AU - Neurock, M.

AU - Santen, van, R.A.

PY - 1998

Y1 - 1998

N2 - The reactivity of the diatomic molecules O-2, N-2, CO and NO on Cu(100) has been studied on cluster models using first principles density functional calculations. For each molecule the dissociation was studied at top, bridge and hollow surface sites. The barriers for dissociation on the energetically most favorable reaction pathways were ordered as O-2

AB - The reactivity of the diatomic molecules O-2, N-2, CO and NO on Cu(100) has been studied on cluster models using first principles density functional calculations. For each molecule the dissociation was studied at top, bridge and hollow surface sites. The barriers for dissociation on the energetically most favorable reaction pathways were ordered as O-2

U2 - 10.1016/S0039-6028(98)00640-2

DO - 10.1016/S0039-6028(98)00640-2

M3 - Article

SN - 0039-6028

VL - 417

SP - 247

EP - 260

JO - Surface Science

JF - Surface Science

IS - 2-3

ER -

Reactivity of Diatomic Molecules on Cu(100)

Abstract

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