Abstract
| 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 | |
| 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 |
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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
ER -