Theory of heterogeneous catalytic reactivity using the cluster approximation

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

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Abstract

A review with 41 refs.; d. functional theory enables quant. computational anal. of reaction intermediates. The cluster approach makes application to heterogeneous catalysis possible. Examples from transition metal catalysis and zeolite catalysis will be discussed. In the case of transition metals cluster choices will be analyzed to simulate properties of the extended surface. The issue of coverage dependent reactivity and surface reconstruction will be discussed. The concept of adatom basicity in metal catalysis will be analyzed. It will be shown that the information obtained on the elementary reaction steps from cluster can be used to predict the overall rate of a catalytic reaction. In transition metal catalysis for an oscillatory reaction as the CO oxidn. reaction catalyzed by (100) it will be shown how knowledge on the elementary reaction rate consts. of surface reactions can be used to predict the overall rate of the reaction with help of the time dependent Monte Carlo method. In zeolite catalysis the anal. of the reaction mechanism of methanol conversion will be used to show the strength of the cluster approxn. for the case of a refractory oxide. The hydroisomerization reaction will be used to relate microscopic mol. information to the overall rate of a zeolite catalyzed reaction
Original languageEnglish
Title of host publicationChemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis
EditorsR.M. Lambert, G. Pacchioni
Place of PublicationDordrecht
PublisherKluwer Academic Publishers
Pages371-393
ISBN (Print)0-7923-4448-0
Publication statusPublished - 1997
Eventconference; NATO Advanced Study Institute on Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis; 1996-06-15; 1996-06-26 -
Duration: 15 Jun 199626 Jun 1996

Publication series

NameNATO ASI Series, Series E: Applied Sciences
Volume331
ISSN (Print)0168-132X

Conference

Conferenceconference; NATO Advanced Study Institute on Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis; 1996-06-15; 1996-06-26
Period15/06/9626/06/96
OtherNATO Advanced Study Institute on Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis

Fingerprint

Catalysis
Zeolites
Transition metals
Reaction intermediates
Surface reconstruction
Adatoms
Surface reactions
Carbon Monoxide
Alkalinity
Refractory materials
Oxides
Reaction rates
Methanol
Monte Carlo methods
Metals

Cite this

Santen, van, R. A. (1997). Theory of heterogeneous catalytic reactivity using the cluster approximation. In R. M. Lambert, & G. Pacchioni (Eds.), Chemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis (pp. 371-393). (NATO ASI Series, Series E: Applied Sciences; Vol. 331). Dordrecht: Kluwer Academic Publishers.
Santen, van, R.A. / Theory of heterogeneous catalytic reactivity using the cluster approximation. Chemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis. editor / R.M. Lambert ; G. Pacchioni. Dordrecht : Kluwer Academic Publishers, 1997. pp. 371-393 (NATO ASI Series, Series E: Applied Sciences).
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Santen, van, RA 1997, Theory of heterogeneous catalytic reactivity using the cluster approximation. in RM Lambert & G Pacchioni (eds), Chemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis. NATO ASI Series, Series E: Applied Sciences, vol. 331, Kluwer Academic Publishers, Dordrecht, pp. 371-393, conference; NATO Advanced Study Institute on Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis; 1996-06-15; 1996-06-26, 15/06/96.

Theory of heterogeneous catalytic reactivity using the cluster approximation. / Santen, van, R.A.

Chemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis. ed. / R.M. Lambert; G. Pacchioni. Dordrecht : Kluwer Academic Publishers, 1997. p. 371-393 (NATO ASI Series, Series E: Applied Sciences; Vol. 331).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

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PY - 1997

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N2 - A review with 41 refs.; d. functional theory enables quant. computational anal. of reaction intermediates. The cluster approach makes application to heterogeneous catalysis possible. Examples from transition metal catalysis and zeolite catalysis will be discussed. In the case of transition metals cluster choices will be analyzed to simulate properties of the extended surface. The issue of coverage dependent reactivity and surface reconstruction will be discussed. The concept of adatom basicity in metal catalysis will be analyzed. It will be shown that the information obtained on the elementary reaction steps from cluster can be used to predict the overall rate of a catalytic reaction. In transition metal catalysis for an oscillatory reaction as the CO oxidn. reaction catalyzed by (100) it will be shown how knowledge on the elementary reaction rate consts. of surface reactions can be used to predict the overall rate of the reaction with help of the time dependent Monte Carlo method. In zeolite catalysis the anal. of the reaction mechanism of methanol conversion will be used to show the strength of the cluster approxn. for the case of a refractory oxide. The hydroisomerization reaction will be used to relate microscopic mol. information to the overall rate of a zeolite catalyzed reaction

AB - A review with 41 refs.; d. functional theory enables quant. computational anal. of reaction intermediates. The cluster approach makes application to heterogeneous catalysis possible. Examples from transition metal catalysis and zeolite catalysis will be discussed. In the case of transition metals cluster choices will be analyzed to simulate properties of the extended surface. The issue of coverage dependent reactivity and surface reconstruction will be discussed. The concept of adatom basicity in metal catalysis will be analyzed. It will be shown that the information obtained on the elementary reaction steps from cluster can be used to predict the overall rate of a catalytic reaction. In transition metal catalysis for an oscillatory reaction as the CO oxidn. reaction catalyzed by (100) it will be shown how knowledge on the elementary reaction rate consts. of surface reactions can be used to predict the overall rate of the reaction with help of the time dependent Monte Carlo method. In zeolite catalysis the anal. of the reaction mechanism of methanol conversion will be used to show the strength of the cluster approxn. for the case of a refractory oxide. The hydroisomerization reaction will be used to relate microscopic mol. information to the overall rate of a zeolite catalyzed reaction

M3 - Conference contribution

SN - 0-7923-4448-0

T3 - NATO ASI Series, Series E: Applied Sciences

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BT - Chemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis

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Santen, van RA. Theory of heterogeneous catalytic reactivity using the cluster approximation. In Lambert RM, Pacchioni G, editors, Chemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis. Dordrecht: Kluwer Academic Publishers. 1997. p. 371-393. (NATO ASI Series, Series E: Applied Sciences).