Mechanism of an adsorbate-induced surface phase transformation: CO on Pt(100)

Thiel, Patricia A.; Behm, R. Jürgen; Norton, P. R.; Ertl, G.

doi:10.1016/0039-6028(82)90036-x

Cited by 74 publications

(24 citation statements)

References 17 publications

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“…The cause of the transformation lies in the somewhat higher heat of adsorption of CO on the square lattice. 53,54 Several reports suggest a nucleation and growth mechanism for this transformation. [54][55][56][57][58] King and coworkers suggested a nucleus size around four to five.…”

Section: A Descriptionmentioning

confidence: 98%

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Monte Carlo simulations of a surface reaction model showing spatio-temporal pattern formations and oscillations

Gelten

Jansen

Santen

et al. 1998

The Journal of Chemical Physics

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Results of dynamic Monte Carlo simulations of a model for CO oxidation on a reconstructing Pt͑100͒ surface are presented. A comparison is made between simulations that explicitly include surface diffusion of adsorbed CO and simulations without diffusion. Oscillatory behavior as well as spatio-temporal pattern formation are studied as a function of system size. In the absence of diffusion the amplitude of kinetic oscillations decreases with grid size and oscillations are not stable. Spatio-temporal patterns appear, as expected for an excitable medium. Such patterns become stabilized by structural substrate defects. The length scale of the patterns is in the order of 10-100 nm, the temporal period of the oscillations is around 200 seconds. Inclusion of diffusion stabilizes and synchronizes oscillations. Spatio-temporal features now appear with larger spatial dimensions.

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Section: A Descriptionmentioning

confidence: 98%

“…53,54 Several reports suggest a nucleation and growth mechanism for this transformation. [54][55][56][57][58] King and coworkers suggested a nucleus size around four to five. 59,60 Reactions are simulated on a regular grid with periodic boundary conditions.…”

Section: A Descriptionmentioning

confidence: 98%

Monte Carlo simulations of a surface reaction model showing spatio-temporal pattern formations and oscillations

Gelten

Jansen

Santen

et al. 1998

The Journal of Chemical Physics

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“…used; meshes that include/do not include the BZC have odd/even values of n 1 = n 2 . For n 1 = n 2 = 5, 6,7,8,9,10,11,12,13,14,15,16,17, and 18 the number of points "nk" in the whole BZ are 25,36,49,64,81,100,121,144,169,196,225,256,289, and 324, respectively. Note that meshes that do not include the BZC ͑solid line͒ converge faster than those that include it ͑dashed line͒.…”

Section: Co On Reconstructed Irˆ100‰mentioning

confidence: 99%

“…For Pt͕100͖, the adsorbate-induced lifting of the reconstruction has been widely investigated. [9][10][11][12][13] There have also been a few studies on the lifting of reconstruction on Ir͕100͖ by molecular adsorbates. [14][15][16][17][18] Measurements of heats of adsorption, on both unreconstructed and reconstructed Pt͕100͖ and Ir͕100͖, by Hopkinson et al, 11 Yeo et al, 17 and Ali et al, 14 have shown that the binding energy of CO is greater on the unreconstructed surface than the reconstructed one; this provides the driving force for the lifting of the reconstruction upon adsorption of CO.…”

Section: Introductionmentioning

confidence: 98%

Lifting of Ir{100} reconstruction by CO adsorption: An ab initio study

Ghosh

Narasimhan

Jenkins

et al. 2007

The Journal of Chemical Physics

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The adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function of CO coverage, temperature, and pressure. We obtain good agreement with experimental data. At zero temperature, the (5 x 1) reconstruction becomes less stable than the unreconstructed (1 x 1) surface when the CO coverage exceeds a critical value of 0.09 ML. The interaction between CO molecules is found to be weakly repulsive on the reconstructed surface but attractive on the unreconstructed, explaining the experimental observation of high CO coverage on growing (1 x 1) islands. At all temperatures and pressures, we find only two possible stable states: 0.5 ML CO c(2 x 2) overlayer on the (1 x 1) substrate and the clean (5 x 1) reconstructed surface.

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“…However, where it occurs, the local CO coverage on the resulting 1 1 patches is 0.5 ML [4,7]. When the overall CO coverage on a fully restructured surface drops below 0:3 ML, the hex phase starts to reappear [4,8].…”

mentioning

confidence: 99%