Search results for "Overlayer"
showing 10 items of 16 documents
On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces
2003
Abstract Using periodic first principles simulations we investigate the interaction of oxygen molecules with both regular Al(111) and Al(001) surfaces as well as a stepped Al(111) substrate. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverage by adsorbed oxygen. The advantage is the detailed modeling that is possible at an atomic level. On the regular Al(111) surface, we have been able to follow the oxidation process from the approach of O 2 molecules to the surface, through the chemisorption and absorption of O atoms, up to the formation of first Al 2 O 3 formula units. An energetically feasible mechanism for the formation of these Al 2…
A structural investigation of titanium dioxide photocatalysts
1991
Abstract A study of the structure and the morphology of a titanium dioxide photocatalyst (Degussa P25) reveals multiphasic material consisting of an amorphous state, together with the crystalline phases anatase and rutile in the approximate proportions 80 20 . Transmission electron microscopy provides evidence that some individual particles are a mixture of the amorphous state with either the anatase phase or with the rutile phase, and that some particles, which are mostly anatase, are covered by a thin overlayer of rutile which manifests its presence by the appearance of Moire fringes. The photocatalytic activity of this form of titanium dioxide is reported as being greater than the activi…
A study of the behaviour of Pt supported on CeO2–ZrO2/Al2O3–BaO as NO storage–reduction catalyst for the treatment of lean burn engine emissions
2002
Abstract The behaviour of a Pt(1 wt.%) supported on CeO2–ZrO2(20 wt.%)/Al2O3(64 wt.%)–BaO(16 wt.%) as a novel NOx storage–reduction catalyst is studied by reactivity tests and DRIFT experiments and compared with that of Pt(1%)–BaO(15 wt.%) on alumina. The former catalyst, designed as a hydrothermally stable sample, is composed of an alumina modified with Ba ions and an overlayer of ceria-zirconia. The results pointed out that during the calcination barium ions migrates over the surface of the catalyst which thus show a good NOx storage–reduction behaviour comparable with that of Pt–BaO on alumina, although Ba ions result much better dispersed.
Oxygen on Fe(100) and Fe(110)
1995
Investigations of the electronic and magnetic properties of oxygen adsorbed on magnetized iron films have been carried out by means of angle and spin resolving photoelectron spectroscopy. Iron, epitaxially grown on W(100) and W(110) crystals, served as the ferromagnetic substrate. Exchange splittings of the O 2px derived level have been detected, demonstrating a magnetic coupling between the chemisorbate and the iron layer. Variations of the exchange splitting have occurred as a function of the oxygen coverage, photon energy, and emission angle. High oxygen exposures have lead to a FeO overlayer at the surface.
First principles investigations of Pd-on-Au nanostructures for trichloroethene catalytic removal from groundwater
2010
Catalytic groundwater remediation from chlorinated organic solvents like trichloroethene (TCE) has been found to be more effective and sustainable than traditional non-destructive methods. Among the experimentally studied catalyst materials, Pd-decorated Au nanoparticles show the highest activity and selectivity combined with the best resistance towards poisoning by chemicals present in groundwater. In this study the thermochemistry and adsorption geometries of TCE and its hydrodechlorination products are investigated via density functional theory calculations. Various model systems for Pd-supported Au nanoparticles are addressed. The adsorption of TCE is endothermic on bare Au(111), almost…
Improved antifouling properties and selective biofunctionalization of stainless steel by employing heterobifunctional silane-polyethylene glycol over…
2016
AbstractA straightforward solution-based method to modify the biofunctionality of stainless steel (SS) using heterobifunctional silane-polyethylene glycol (silane-PEG) overlayers is reported. Reduced nonspecific biofouling of both proteins and bacteria onto SS and further selective biofunctionalization of the modified surface were achieved. According to photoelectron spectroscopy analyses, the silane-PEGs formed less than 10 Å thick overlayers with close to 90% surface coverage and reproducible chemical compositions. Consequently, the surfaces also became more hydrophilic, and the observed non-specific biofouling of proteins was reduced by approximately 70%. In addition, the attachment of E…
Magnetic interface formation at Fe/Cr/Fe(100)
1997
Photoemission magnetic dichroism of Fe and Cr 3p core levels was employed to investigate the magnetic order at the Fe/Cr/Fe(100) interface. For submonolayer and monolayer Fe coverages on Cr(100) the interface system appears magnetically frustrated, with no net magnetization along the parallel (antiparallel) direction of the substrate magnetization. The analysis of the Fe 3p photoemission dichroism allows to conclude that, at these low coverages, Fe is magnetically ordered but along an axis lying at 90° from the substrate Fe(100) magnetization, favoring the interpretation of biquadratic coupling between the ultrathin iron overlayer and the bulk iron substrate, across the Cr interlayer.
Redox reactions in the Pt/TiO2–WO3/SiO2 planar system
2014
Abstract The thermal behavior of the titanium–tungsten adhesive layer (30–70 at.%) deposited on a SiO2 substrate followed by a thicker Pt layer was investigated. The resulting Pt/TiW/SiO2 planar system was annealed under air or vacuum. Morphological and chemical characterizations at different stages of the annealing, as a function of several parameters such as treatment atmosphere, annealing temperature and thickness of the Pt film were performed through surface science analyses. When annealing under air, even at mild temperature (773 K), the whole interlayer oxidizes while a low amount of tungsten diffuses through platinum film. This phenomenon is related to tungsten oxidation which acts a…
Metallization of the Na 14 Cl 13 Cluster
1994
The structure and energetics of multiple-excess-electron alkali halide clusters Na14Cl14-n, (1 ≤ n ≤ 6) is studied by ab initio calculations using norm-conserving pseudopotentials and local-spin-density-functional theory. Analysis of various electronic properties (Kohn-Sham one-electron eigenvalue spectra, ionization potentials, participation ratios of Kohn-Sham orbitals), as well as multiple F-center formation energies, suggests that these clusters can be characterized as Nan(NaCl)14-n having a "phase-separated" metallic part NaI. The Na14Cl9 (or Na14Cl9+) cluster exhibits a face (surface) segregated metallic Na5 (Na5+) overlayer, the stability of which is demonstrated by a molecular-dynam…
Layer-by-Layer Graphene Growth on β-SiC/Si(001)
2019
ACS nano 13(1), 526 - 535 (2019). doi:10.1021/acsnano.8b07237