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

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

10 Citaten (Scopus)

Samenvatting

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.
Originele taal-2Engels
TitelReaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium
RedacteurenG.F. Froment, K.C. Waugh
Plaats van productieAmsterdam
UitgeverijElsevier
Pagina's221-228
ISBN van geprinte versie0-444-51349-3
DOI's
StatusGepubliceerd - 2001
Evenementconference; 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 -
Duur: 22 apr 200125 apr 2001

Publicatie series

NaamStudies in Surface Science and Catalysis
Volume133
ISSN van geprinte versie0167-2991

Congres

Congresconference; 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
Periode22/04/0125/04/01
AnderInternational Symposium on "Reaction Kinetics and the Development and Operation of Catalytic Processes" ; 3 (Oostende, Belgium) : April 22 - 25, 2001

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    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 (editors), Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium (blz. 221-228). (Studies in Surface Science and Catalysis; Vol. 133). Elsevier. https://doi.org/10.1016/S0167-2991(01)81966-2, https://doi.org/10.1016/S0169-4332(98)00202-5