Structure of the Ultrathin Aluminum Oxide Film on NiAl(110)

Kresse, Georg; Schmid, Michael; Napetschnig, E.; Shishkin, Maxim; Köhler, Lukas; Варга, П.

doi:10.1126/science.1107783

Cited by 356 publications

(403 citation statements)

References 21 publications

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“…It should be also emphasized that STM images of the thin oxide films very often cannot be interpreted straightforwardly and therefore other supporting information is necessary to prove a proposed structure model (see, for example, [9,12]). …”

Section: Scanning Tunneling Microscopy (Stm)mentioning

confidence: 99%

“…Vibrational spectroscopy is a useful tool for characterization of thin oxide films (see examples in [3,6,9,12]). Schroeder et al [18] reported IRA spectra at the different stages of the SiO 2 /Mo(112) film preparation.…”

Section: Vibrational Spectroscopy: Experiments Vs Theorymentioning

confidence: 99%

“…When grown on metal substrates, oxide films are well suited for studying electronic and chemical properties by a variety of surface sensitive techniques. This "surface science" approach has been proven to be very efficient for determining the atomic structure of many oxide surfaces (see [1][2][3][4][5][6][7][8][9][10][11][12] and references therein).…”

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confidence: 99%

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On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(112)

et al. 2007

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Abstract. The atomic structure of a well-ordered silica film grown on a Mo(112) single crystal substrate is discussed in detail using the experimental and theoretical results available to date. New photoelectron spectroscopy results using synchrotron radiation and ultraviolet spectroscopy data are presented. The analysis unambiguously shows that the ultra-thin silica film consists of a two-dimensional network of corner sharing [SiO 4 ] tetrahedra chemisorbed on the unreconstructed Mo(112) surface. The review also highlights the important role of theoretical calculations in the determination of the atomic structure of the silica films and in interpretation of experimental data.

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Section: Scanning Tunneling Microscopy (Stm)mentioning

confidence: 99%

Section: Vibrational Spectroscopy: Experiments Vs Theorymentioning

confidence: 99%

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On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(112)

et al. 2007

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“…[31] and the structure of the ultra thin aluminum oxide film on NiAl(110) was reported by Kresse et al [32], who combined scanning tunneling microscopy and DFT. They found the stoichiometry and geometry of the aluminum oxide film to be different from the bulk oxide.…”

Section: Introductionmentioning

confidence: 99%

First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions

et al. 2011

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We investigate the structure and surface composition of the -Ni 3 Al(111) and -NiAl(110) alloy surfaces at conditions relevant for metal dusting corrosion related to catalytic steam reforming of natural gas. In regular service as protective coatings, nickel-aluminum alloys are protected by an oxide scale, but in case of oxide scale spallation, the alloy surface may be directly exposed to the reactive gas environment and vulnerable to metal dusting. By means of density functional theory and thermochemical calculations for both the Ni 3 Al and NiAl surfaces, the conditions under which C O and O H adsorption is to be expected and under which it is inhibited, are mapped out. Because C O and O H are regarded as precursors for nucleating graphite or oxide on the surfaces, phase diagrams for the surfaces provide a simple description of their stability. Specifically, this study shows how the C O and O H coverages depend on the steam to carbon ratio (S/C) in the gas and thereby provide a ranking of the carbon limits on the different surface phases.

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“…Its structure and properties have been the object of intense studies across the world. Finally, Scanning Tunneling Microscopy (STM) and Atomic Force Microscopy (AFM) (Simon et al 2008) images with atomic resolution have been published, and density functional calculations (Kresse et al 2005) have allowed us to understand the film at the atomic level including its defect structure, which turns out to be particularly relevant when it comes to anchoring of metal nanoparticles (Schmid et al 2006). Figure 7 shows atomic resolution of STM and AFM images together with the structural model as deduced from Density Functional Theory (DFT) calculations at areas of the film that do not contain defects.…”

Section: Model Studiesmentioning

confidence: 99%

Towards an atomic level understanding of niobia based catalysts and catalysis by combining the science of catalysis with surface science

Schmal¹,

Freund

2009

An. Acad. Bras. Ciênc.

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The science of catalysis and surface science have developed, independently, key information for understanding catalytic processes. One might argue: is there anything fundamental to be discovered through the interplay between catalysis and surface science?Real catalysts of monometallic and bimetallic Co/Nb 2 O 5 and Pd-Co/Nb 2 O 5 catalysts showed interesting selectivity results on the Fischer-Tropsch synthesis (Noronha et al. 1996, Rosenir et al. 1993. The presence of a noble metal increased the C + 5 selectivity and decreased the methane formation depending of the reduction temperature. Model catalyst of Co-Pd supported on niobia and alumina were prepared and characterized at the atomic level, thus forming the basis for a comparison with "real" support materials. Growth, morphology and structure of both pure metal and alloy particles were studied. It is possible to support the strong metal support interaction suggested by studies on real catalysts via the investigation of model systems for niobia in comparison to alumina support in which this effect does not occur. Formation of Co 2+ penetration into the niobia lattice was suggested on the basis of powder studies and can be fully supported on the basis of model studies. It is shown for both real catalysts and model systems that oxidation state of Co plays a key role in controlling the reactivity in Fischer-Tropsch reactions systems and that the addition of Pd is a determining factor for the stability of the catalyst. It is demonstrated that the interaction with unsaturated hydrocarbons depends strongly on the state of oxidation.

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Structure of the Ultrathin Aluminum Oxide Film on NiAl(110)

Cited by 356 publications

References 21 publications

On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(112)

On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo(112)

First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions

Towards an atomic level understanding of niobia based catalysts and catalysis by combining the science of catalysis with surface science

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