Chemisorption theory of ammonia on copper

W. Biemolt; G.J.C.S. Kerkhof, van de; P.R. Davies; A.P.J. Jansen; R.A. Santen, van

doi:10.1016/0009-2614(92)80852-3

Chemisorption theory of ammonia on copper

W. Biemolt, G.J.C.S. Kerkhof, van de, P.R. Davies, A.P.J. Jansen, R.A. Santen, van

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Abstract

We present local-density-approximation calculations of ammonia adsorption on copper clusters of different sizes (6 to 18 atoms) modelling the (100) and (111) surface. Including for some of the copper atoms only one instead of eleven electrons explicitly in the calculation, did not always work satisfactorily. Comparison of adsorption energies for clusters of related geometry indicates a preference for onefold adsorption. This is due to the Pauli repulsion of the lone-pair orbital of ammonia with the copper 3d electrons. which is minimal for onefold adsorption. as well as an interaction with 4s electrons, which is most attractive in the onefold geometry

Original language	English
Pages (from-to)	477-486
Number of pages	10
Journal	Chemical Physics Letters
Volume	188
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(92)80852-3
Publication status	Published - 1992

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title = "Chemisorption theory of ammonia on copper",

abstract = "We present local-density-approximation calculations of ammonia adsorption on copper clusters of different sizes (6 to 18 atoms) modelling the (100) and (111) surface. Including for some of the copper atoms only one instead of eleven electrons explicitly in the calculation, did not always work satisfactorily. Comparison of adsorption energies for clusters of related geometry indicates a preference for onefold adsorption. This is due to the Pauli repulsion of the lone-pair orbital of ammonia with the copper 3d electrons. which is minimal for onefold adsorption. as well as an interaction with 4s electrons, which is most attractive in the onefold geometry",

author = "W. Biemolt and {Kerkhof, van de}, G.J.C.S. and P.R. Davies and A.P.J. Jansen and {Santen, van}, R.A.",

year = "1992",

doi = "10.1016/0009-2614(92)80852-3",

language = "English",

volume = "188",

pages = "477--486",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Chemisorption theory of ammonia on copper

AU - Biemolt, W.

AU - Kerkhof, van de, G.J.C.S.

AU - Davies, P.R.

AU - Jansen, A.P.J.

AU - Santen, van, R.A.

PY - 1992

Y1 - 1992

N2 - We present local-density-approximation calculations of ammonia adsorption on copper clusters of different sizes (6 to 18 atoms) modelling the (100) and (111) surface. Including for some of the copper atoms only one instead of eleven electrons explicitly in the calculation, did not always work satisfactorily. Comparison of adsorption energies for clusters of related geometry indicates a preference for onefold adsorption. This is due to the Pauli repulsion of the lone-pair orbital of ammonia with the copper 3d electrons. which is minimal for onefold adsorption. as well as an interaction with 4s electrons, which is most attractive in the onefold geometry

AB - We present local-density-approximation calculations of ammonia adsorption on copper clusters of different sizes (6 to 18 atoms) modelling the (100) and (111) surface. Including for some of the copper atoms only one instead of eleven electrons explicitly in the calculation, did not always work satisfactorily. Comparison of adsorption energies for clusters of related geometry indicates a preference for onefold adsorption. This is due to the Pauli repulsion of the lone-pair orbital of ammonia with the copper 3d electrons. which is minimal for onefold adsorption. as well as an interaction with 4s electrons, which is most attractive in the onefold geometry

U2 - 10.1016/0009-2614(92)80852-3

DO - 10.1016/0009-2614(92)80852-3

M3 - Article

SN - 0009-2614

VL - 188

SP - 477

EP - 486

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Chemisorption theory of ammonia on copper

Abstract

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