From DFT calculations to dynamic Monte Carlo simulations. The reactivity of CHx on the Ru(0001) surface.

I.M. Ciobica, F.G. Frechard, A.P.J. Jansen, R.A. Santen, van

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

10 Citations (Scopus)

Abstract

The dissocn. of methane and hydrogenation of at. carbon on the Ru(0001) surface are simulated via the Dynamic Monte Carlo method. First-principle quantum chem. calcns. are carried out to predict the binding energies and lateral interactions of adsorbed CHx species on the Ru(0001) surface. Subsequently, the DFT results are used to parametrize the interactions of these adsorbates on the surfaces. The lateral interactions are assumed to be pairwise additive. The DMC with lateral interaction is compared to a classical Mean Field description and DMC without lateral interactions. The inclusion of lateral interactions induces a radical change to the behavior of the simulation with an increase of the rate of dissocn. while the rate of hydrogenation decreases.
Original languageEnglish
Title of host publicationReaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium
EditorsG.F. Froment, K.C. Waugh
Place of PublicationAmsterdam
PublisherElsevier
Pages221-228
ISBN (Print)0-444-51349-3
DOIs
Publication statusPublished - 2001
Eventconference; International Symposium on "Reaction Kinetics and the Development and Operation of Catalytic Processes" ; 3 (Oostende, Belgium) : April 22 - 25, 2001; 2001-04-22; 2001-04-25 -
Duration: 22 Apr 200125 Apr 2001

Publication series

NameStudies in Surface Science and Catalysis
Volume133
ISSN (Print)0167-2991

Conference

Conferenceconference; International Symposium on "Reaction Kinetics and the Development and Operation of Catalytic Processes" ; 3 (Oostende, Belgium) : April 22 - 25, 2001; 2001-04-22; 2001-04-25
Period22/04/0125/04/01
OtherInternational Symposium on "Reaction Kinetics and the Development and Operation of Catalytic Processes" ; 3 (Oostende, Belgium) : April 22 - 25, 2001

Fingerprint

Discrete Fourier transforms
Hydrogenation
Methane
Adsorbates
Binding energy
Monte Carlo methods
Carbon
Monte Carlo simulation

Cite this

Ciobica, I. M., Frechard, F. G., Jansen, A. P. J., & Santen, van, R. A. (2001). From DFT calculations to dynamic Monte Carlo simulations. The reactivity of CHx on the Ru(0001) surface. In G. F. Froment, & K. C. Waugh (Eds.), Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium (pp. 221-228). (Studies in Surface Science and Catalysis; Vol. 133). Amsterdam: Elsevier. https://doi.org/10.1016/S0167-2991(01)81966-2, https://doi.org/10.1016/S0169-4332(98)00202-5
Ciobica, I.M. ; Frechard, F.G. ; Jansen, A.P.J. ; Santen, van, R.A. / From DFT calculations to dynamic Monte Carlo simulations. The reactivity of CHx on the Ru(0001) surface. Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium. editor / G.F. Froment ; K.C. Waugh. Amsterdam : Elsevier, 2001. pp. 221-228 (Studies in Surface Science and Catalysis).
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title = "From DFT calculations to dynamic Monte Carlo simulations. The reactivity of CHx on the Ru(0001) surface.",
abstract = "The dissocn. of methane and hydrogenation of at. carbon on the Ru(0001) surface are simulated via the Dynamic Monte Carlo method. First-principle quantum chem. calcns. are carried out to predict the binding energies and lateral interactions of adsorbed CHx species on the Ru(0001) surface. Subsequently, the DFT results are used to parametrize the interactions of these adsorbates on the surfaces. The lateral interactions are assumed to be pairwise additive. The DMC with lateral interaction is compared to a classical Mean Field description and DMC without lateral interactions. The inclusion of lateral interactions induces a radical change to the behavior of the simulation with an increase of the rate of dissocn. while the rate of hydrogenation decreases.",
author = "I.M. Ciobica and F.G. Frechard and A.P.J. Jansen and {Santen, van}, R.A.",
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Ciobica, IM, Frechard, FG, Jansen, APJ & Santen, van, RA 2001, From DFT calculations to dynamic Monte Carlo simulations. The reactivity of CHx on the Ru(0001) surface. in GF Froment & KC Waugh (eds), Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium. Studies in Surface Science and Catalysis, vol. 133, Elsevier, Amsterdam, pp. 221-228, conference; International Symposium on "Reaction Kinetics and the Development and Operation of Catalytic Processes" ; 3 (Oostende, Belgium) : April 22 - 25, 2001; 2001-04-22; 2001-04-25, 22/04/01. https://doi.org/10.1016/S0167-2991(01)81966-2, https://doi.org/10.1016/S0169-4332(98)00202-5

From DFT calculations to dynamic Monte Carlo simulations. The reactivity of CHx on the Ru(0001) surface. / Ciobica, I.M.; Frechard, F.G.; Jansen, A.P.J.; Santen, van, R.A.

Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium. ed. / G.F. Froment; K.C. Waugh. Amsterdam : Elsevier, 2001. p. 221-228 (Studies in Surface Science and Catalysis; Vol. 133).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

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AB - The dissocn. of methane and hydrogenation of at. carbon on the Ru(0001) surface are simulated via the Dynamic Monte Carlo method. First-principle quantum chem. calcns. are carried out to predict the binding energies and lateral interactions of adsorbed CHx species on the Ru(0001) surface. Subsequently, the DFT results are used to parametrize the interactions of these adsorbates on the surfaces. The lateral interactions are assumed to be pairwise additive. The DMC with lateral interaction is compared to a classical Mean Field description and DMC without lateral interactions. The inclusion of lateral interactions induces a radical change to the behavior of the simulation with an increase of the rate of dissocn. while the rate of hydrogenation decreases.

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Ciobica IM, Frechard FG, Jansen APJ, Santen, van RA. From DFT calculations to dynamic Monte Carlo simulations. The reactivity of CHx on the Ru(0001) surface. In Froment GF, Waugh KC, editors, Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium. Amsterdam: Elsevier. 2001. p. 221-228. (Studies in Surface Science and Catalysis). https://doi.org/10.1016/S0167-2991(01)81966-2, https://doi.org/10.1016/S0169-4332(98)00202-5