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

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

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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

Originele taal-2	Engels
Pagina's (van-tot)	477-486
Aantal pagina's	10
Tijdschrift	Chemical Physics Letters
Volume	188
Nummer van het tijdschrift	5-6
DOI's	https://doi.org/10.1016/0009-2614(92)80852-3
Status	Gepubliceerd - 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",

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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

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VL - 188

SP - 477

EP - 486

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Chemisorption theory of ammonia on copper

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