Dissociative adsorption of O2 on Ag(111)

Spruit, Marcel; Kleyn, Aart W.

doi:10.1016/0009-2614(89)87497-4

Cited by 51 publications

(18 citation statements)

References 34 publications

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“…These facts are consistent, at least qualitatively, with molecular beam experiments performed at a surface temperature of 300 K showing that Ag(110) is the most reactive of the low-index (flat) Ag surfaces for O 2 dissociation. 4,6,7,10 Nevertheless, we note that the dissociation measured in those experiments actually occurs for incidence energies below the barrier for dissociation found here. In particular, the experimental initial sticking coefficient shows an activation energy of around 0.2 eV and takes values as high as S 0 = 0.45 for E i = 0.7 eV and normal incidence.…”

Section: View Article Onlinementioning

confidence: 67%

Dissociative dynamics of O₂ on Ag(110)

Lončarić

Alducin

Juaristi

2015

Phys. Chem. Chem. Phys.

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We study the dissociative dynamics of O2 on Ag(110) by performing classical and quasiclassical trajectory calculations on an adiabatic six-dimensional potential energy surface (PES). The PES is constructed from the interpolation of a large set of energies that are calculated using spin-polarized density functional theory. The minimum energy barrier to dissociation amounts to 0.36 eV. This value, which is considerably lower than the barriers of about 1.1 eV found in the Ag(100) and Ag(111) surfaces, is in line with the measured much higher reactivity of the (110) surface. Our classical dynamics calculations show that under normal incidence conditions no significant dissociation occurs below an initial energy of 0.9 eV (0.6 eV in the quasiclassical calculations). This result is an indication of a very much reduced configurational space leading to dissociation and also explains why direct dissociation has not been observed experimentally at low incidence energies. Our calculations also show that for off-normal incidence, most of the dissociation takes place close to the long-bridge site, a region of the configurational space where the energy barriers to dissociation are higher than 0.7 eV, resulting in still lower dissociation probabilities.

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Section: View Article Onlinementioning

confidence: 67%

Dissociative dynamics of O₂ on Ag(110)

Lončarić

Alducin

Juaristi

2015

Phys. Chem. Chem. Phys.

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“…1. A direct sticking path with a high activation barrier has been suggested to exist by molecular beam experiments on Ag(1 1 1) [13,33]. But it is not clear how important this reaction path is at 500-600 K. Another very likely explanation is that two different processes is taking place at sticking experiments at 300 and 500 K, respectively.…”

Section: Stickingmentioning

confidence: 96%

“…(e) Initial dissociative sticking probability calculated by the parameters suggested by Campbell [2]. Experimental data points is obtained for Ag(1 1 1) single crystals and are extracted from the literature [2,15,16,20,25,26,33]. P O2 ¼ 133 Pa.…”

Section: Stickingmentioning

confidence: 99%

Microkinetic analysis of the oxygen–silver system

Stegelmann

Stoltze

2004

Surface Science

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“…5 Oxidation of metals has been a subject of extensive experimental effort. [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] Dynamical studies start from oxygen in the gas phase, which enables control of the impinging energy by utilizing a molecular beam. For low incident energies the dissociation probability of oxygen on all metals is low.…”

Section: Introductionmentioning

confidence: 99%

Nonadiabatic charge transfer processes of oxygen on metal surfaces

Katz

Zeiri

Kosloff

2005

Israel Journal of Chemistry

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The dynamics of charge transfer processes of oxygen on metal surfaces is reviewed. Two theoretical frameworks, the adiabatic and the nonadiabatic, are compared with experiment. The O2/Al system is chosen as a representative example. In the adiabatic approach there is no barrier to dissociation. This fact contradicts experimental observations of an increase of the dissociation probability with incident energy. In this study a nonadiabatic framework is formulated where the encounter takes place simultaneously on four electronic surfaces, each representing a different charged oxygen species. The dynamics, starting from an oxygen molecule in the gas phase, is followed by solving the multichannel time dependent Schrödinger equation. The transition from the diabatic to the adiabatic limit is explored by varying the nonadiabatic coupling terms. By so doing the dissociation probability dependence on incident energy changes from a strong monotonic increase in the diabatic case, to a flat dependence in the adiabatic case. The influence of electronic quenching is also studied, based on a numerical solution of the Liouville von Neumann equation. The dynamics subject to quenching shows a stronger initial dependence on incident kinetic energy leading to saturation. The general trend is quite similar to the dynamics without quenching.

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Dissociative adsorption of O2 on Ag(111)

Cited by 51 publications

References 34 publications

Dissociative dynamics of O₂ on Ag(110)

Dissociative dynamics of O₂ on Ag(110)

Microkinetic analysis of the oxygen–silver system

Nonadiabatic charge transfer processes of oxygen on metal surfaces

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Dissociative adsorption of O2 on Ag(111)

Cited by 51 publications

References 34 publications

Dissociative dynamics of O2 on Ag(110)

Dissociative dynamics of O2 on Ag(110)

Microkinetic analysis of the oxygen–silver system

Nonadiabatic charge transfer processes of oxygen on metal surfaces

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Product

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Dissociative dynamics of O₂ on Ag(110)

Dissociative dynamics of O₂ on Ag(110)