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

doi:10.1016/S0167-2991(01)81966-2

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

Inorganic Materials & Catalysis

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-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 language	English
Title of host publication	Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium
Editors	G.F. Froment, K.C. Waugh
Place of Publication	Amsterdam
Publisher	Elsevier
Pages	221-228
ISBN (Print)	0-444-51349-3
DOIs	https://doi.org/10.1016/S0167-2991(01)81966-2 https://doi.org/10.1016/S0169-4332(98)00202-5
Publication status	Published - 2001
Event	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 - Duration: 22 Apr 2001 → 25 Apr 2001

Publication series

Name	Studies in Surface Science and Catalysis
Volume	133
ISSN (Print)	0167-2991

Conference

Conference	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
Period	22/04/01 → 25/04/01
Other	International Symposium on "Reaction Kinetics and the Development and Operation of Catalytic Processes" ; 3 (Oostende, Belgium) : April 22 - 25, 2001

Access to Document

Fingerprint Dive into the research topics of 'From DFT calculations to dynamic Monte Carlo simulations. The reactivity of CHx on the Ru(0001) surface.'. Together they form a unique fingerprint.

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). 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).

@inproceedings{701401441f2640d3876b2037ac4b9929,

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.",

year = "2001",

doi = "10.1016/S0167-2991(01)81966-2",

language = "English",

isbn = "0-444-51349-3",

series = "Studies in Surface Science and Catalysis",

publisher = "Elsevier",

pages = "221--228",

editor = "G.F. Froment and K.C. Waugh",

booktitle = "Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium",

address = "Netherlands",

note = "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 ; Conference date: 22-04-2001 Through 25-04-2001",

}

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 proceeding › Conference contribution › Academic › peer-review

TY - GEN

T1 - From DFT calculations to dynamic Monte Carlo simulations. The reactivity of CHx on the Ru(0001) surface.

AU - Ciobica, I.M.

AU - Frechard, F.G.

AU - Jansen, A.P.J.

AU - Santen, van, R.A.

PY - 2001

Y1 - 2001

N2 - 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.

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.

U2 - 10.1016/S0167-2991(01)81966-2

DO - 10.1016/S0167-2991(01)81966-2

M3 - Conference contribution

SN - 0-444-51349-3

T3 - Studies in Surface Science and Catalysis

SP - 221

EP - 228

BT - Reaction kinetics and the development and operation of catalytic processes : proceedings of the 3rd international symposium

A2 - Froment, G.F.

A2 - Waugh, K.C.

PB - Elsevier

CY - Amsterdam

T2 - 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

Y2 - 22 April 2001 through 25 April 2001

ER -

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