An IR study of the adsorption of water on Ru(001)

Kretzschmar, K.; Sass, J.K.; Bradshaw, Alexander M.; Holloway, S.

doi:10.1016/0039-6028(82)90668-9

Cited by 117 publications

(39 citation statements)

References 17 publications

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“…Dissociation is observed at low oxygen coverage ͑ Ͻ 0.2 ML͒ while it is inhibited at larger O coverage ͑ = 0.25-0.5 ML͒ contrary to studies that assume that water remains intact when interacting with oxygen. [6][7][8][9] Preadsorbed oxygen on the ruthenium surface does not only influence the dissociation characteristics of water but also its structure. On the p͑2 ϫ 2͒ oxygen terminated surface, water adsorbs in a p͑2 ϫ 2͒ symmetry, 4,10 compared to a hexagonal arrangement ͑ͱ3 ϫ ͱ 3͒R30°observed on clean hexagonalclose-packed metal surfaces.…”

Section: Introductionmentioning

confidence: 99%

Water-induced surface reconstruction of oxygen(2×1)covered Ru(0001)

et al. 2010

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Low-temperature scanning tunneling microscopy and density-functional theory ͑DFT͒ were used to study the adsorption of water on a Ru͑0001͒ surface covered with half monolayer of oxygen. The oxygen atoms occupy hcp sites in an ordered structure with ͑2 ϫ 1͒ periodicity. DFT predicts that water is weakly bound to the unmodified surface, 86 meV compared to the ϳ200 meV water-water H bond. Instead, we found that water adsorption causes a shift of half of the oxygen atoms from hcp sites to fcc sites, creating a honeycomb structure where water molecules bind strongly to the exposed Ru atoms. The energy cost of reconstructing the oxygen overlayer, around 230 meV per displaced oxygen atom, is more than compensated by the larger adsorption energy of water on the newly exposed Ru atoms. Water forms hydrogen bonds with the fcc O atoms in a ͑4 ϫ 2͒ superstructure due to alternating orientations of the molecules. Heating to 185 K results in the complete desorption of the water layer, leaving behind the oxygen-honeycomb structure, which is metastable relative to the original ͑2 ϫ 1͒. This stable structure is not recovered until after heating to temperatures close to 260 K.

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Section: Introductionmentioning

confidence: 99%

Water-induced surface reconstruction of oxygen(2×1)covered Ru(0001)

et al. 2010

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“…In addition, the great abundance of water, ice and water-covered solid surfaces in the biosphere explains the attention devoted to the study of water adsorption on single crystal surfaces by means of modern surface science techniques [31,32]. In particular, for H 2 O/Ru(0001), the possible structures water can form, from adsorbed isolated molecules to small clusters, periodic bilayers or ice multilayers were extensively studied during 20 years since the late 1970s through a wide variety of experimental techniques [27,[33][34][35][36][37][38][39]. The basic findings were: (i) three distinct water peaks in the thermal desorption spectra (TDS), one at low temperature (150 ∼ 160 K) attributed to ice multilayers, and two at higher temperatures (170 ∼ 180 K, 210 ∼ 220 K) attributed to water aggregates (periodic bilayers, clusters) in more direct contact with the metal surface; (ii) an ordered (…”

Section: Water Adsorption On Ru(0001)mentioning

confidence: 99%

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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“…RbBr, KI, and RbI, are in variance with the lattice ion hydration theory predictions. In the case of LiF, NaCI, KBr, KI, and RbI, the deviation from theory might be explained in terms of the reliability of the gaseous ion hydration free energy values (22). In almost all of these cases, the difference in cation and anion gaseous hydration free energies is very small and uncertainty in the thermodynamic values could lead to erroneous predictions.…”

Section: I38 Yalamanchili and Millermentioning

confidence: 99%

“…Tha analysis can be further simplified. If the cation aud anion arc in equivalent crystal lattice positions such as in alkali halide salts, then the lattice energies for cation and anion are equivalent and the sign of the surface charge can be established simply from the hydration energies of gaseous ions [18][19][20][21][22]. llis simplified theory was first demonstrated for silver halides as reported by De Bruyn and Agar [19].…”

Section: Lattice Ion Hydration Theorymentioning

confidence: 99%

See 1 more Smart Citation

The hydrophobic character of nonsulfide mineral surfaces as influenced by double-bond reactions of adsorbed unsaturated collector species. Progress report, 15 December 1990--14 December 1991

Miller¹

1991

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An IR study of the adsorption of water on Ru(001)

Cited by 117 publications

References 17 publications

Water-induced surface reconstruction of oxygen(2×1)covered Ru(0001)

Water-induced surface reconstruction of oxygen(2×1)covered Ru(0001)

Chemistry at surfaces: from ab initio structures to quantum dynamics

The hydrophobic character of nonsulfide mineral surfaces as influenced by double-bond reactions of adsorbed unsaturated collector species. Progress report, 15 December 1990--14 December 1991

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