Initial stages of Al(111) oxidation with oxygen–temperature dependence of the integral reactive sticking coefficient

Zhukov, Vladimir A.; Popova, Inna E.; Yates, John T.

doi:10.1016/s0039-6028(99)00614-7

Cited by 63 publications

(29 citation statements)

References 63 publications

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“…We calculate stable adsorption structures for oxygen atom on top, hcp and fcc sites with fcc being the most stable site. The experimental AlAO bond vibrational frequency for an adsorbed O atom is 490 cm À1 [24]. We calculated frequencies for the stable fcc site at around 490 cm À1 , this is consistent with measurements reported by [24].…”

Section: Oxygen Hydrogen Carbonsupporting

confidence: 89%

Gas-surface thermochemistry and kinetics for aluminum particle combustion

Glorian¹,

Catoire²,

Gallier³

et al. 2015

Proceedings of the Combustion Institute

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Section: Oxygen Hydrogen Carbonsupporting

confidence: 89%

Gas-surface thermochemistry and kinetics for aluminum particle combustion

Glorian¹,

Catoire²,

Gallier³

et al. 2015

Proceedings of the Combustion Institute

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“…At high coverage, we found considerable reconstruction of the surface, with formation of O-Al domains. O-Al equilibrium geometry and adsorption values compare favorably with experiments [70].…”

Section: Oxygen Adsorption On Alsupporting

confidence: 66%

“…For this open surface, the available experimental data [70] suggest that formation of a disordered oxide structure occurs directly, without intermediate steps. No reliable experimental data are available for the binding energies of the oxygen atoms at the adsorption sites of Al surfaces, but they are estimated to be comparable to values observed for transition metals [71].…”

Section: Oxygen Adsorption On Almentioning

confidence: 95%

Chemistry at surfaces: from ab initio structures to quantum dynamics

et al. 2007

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Recent years have witnessed an ever growing interest in theoretically studying chemical processes at surfaces. Apart from the interest in catalysis, electrochemistry, hydrogen economy, green chemistry, atmospheric and interstellar chemistry, theoretical understanding of the molecule-surface chemical bonding and of the microscopic dynamics of adsorption and reaction of adsorbates are of fundamental importance for modeling known processes, understanding new experimental data, predicting new phenomena, controlling reaction pathways. In this work, we review the efforts we have made in the last few years in this exciting field. We first consider the energetics and the structural properties of some adsorbates on metal surfaces, as deduced by converged, first-principles, plane-wave calculations within the slab-supercell approach. These studies comprise water adsorption on Ru(0001), a subject of very intense debate in the past few years, and oxygen adsorption on aluminum, the prototypical example of metal passivation. Next, we address dynamical processes at surfaces with classical and quantum methods. Here the main interest is in hydrogen dynamics on metallic and semi-metallic surfaces, because of its importance for hydrogen storage and interstellar chem- istry. Hydrogen sticking is studied with classical and quasi-classical means, with particular emphasis on the relaxation of hot-atoms following dissociative chemisorption. Hot atoms dynamics on metal surfaces is investigated in the reverse, hydrogen recombination process and compared to Eley-Rideal dynamics. Finally, Eley-Rideal, collision-induced desorption, and adsorbate-induced trapping are studied quantum mechanically on a graphite surface, and unexpected quantum effects are observed.

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“…7) and are identified as chemisorbed oxygen clusters based on scanning tunneling spectroscopy (SI Fig. 8), where a strong binding of the adsorbed clusters and the surface is observed (10,11). Because the clusters are irregular both in size and shape, their exact chemical nature is currently unknown.…”

Section: Resultsmentioning

confidence: 99%

“…In this case, the thickness-dependent adsorption behavior is much more obvious. All CoPc molecules diffuse long enough and are able to reach the energetically favorable regions (10,12,14,17 and 19 ML) where stronger oxygen adsorption and oxidation are always observed to form an ordered self-assembled monolayer, leaving other regions (11,13,15,16, and 18 ML) intact. With this experiment, the influence thickness-dependent diffusion can safely be ruled out.…”

Section: Resultsmentioning

confidence: 99%

Experimental observation of quantum oscillation of surface chemical reactivities

Jiang

et al. 2007

Proc. Natl. Acad. Sci. U.S.A.

127

121

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Here we present direct observation of a quantum reactivity with respect to the amounts of O2 adsorbed and the rates of surface oxidation as a function of film thickness on ultrathin (2-6 nm) Pb mesas by scanning tunneling microscopy. Simultaneous spectroscopic measurements on the electronic structures reveal a quantum oscillation that originates from quantum well states of the mesas, as a generalization of the Fabry-Pé rot modes of confined electron waves. We expect the quantum reactivity to be a general phenomenon for most ultrathin metal films with broad implications, such as nanostructure tuning of surface reactivities and rational design of heterogeneous catalysts.Pb(111) ͉ quantum size effects ͉ scanning tunneling microscopy ͉ surface reactivity

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Initial stages of Al(111) oxidation with oxygen–temperature dependence of the integral reactive sticking coefficient

Cited by 63 publications

References 63 publications

Gas-surface thermochemistry and kinetics for aluminum particle combustion

Gas-surface thermochemistry and kinetics for aluminum particle combustion

Chemistry at surfaces: from ab initio structures to quantum dynamics

Experimental observation of quantum oscillation of surface chemical reactivities

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