Search results for "chemisorption"
showing 10 items of 53 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…
Chemisorption of hydrogen on a V5+ cluster
1996
Abstract The binding between V 5 + and hydrogen is studied by collision induced dissociation of the cluster-adsorbate V 5 + H 2 . Vanadium clusters are produced by laser vaporization and injected into an electromagnetic ion trap. After mass separation of V 5 + , the pulsed addition of hydrogen yields V 5 + H 2 . The desorption of hydrogen is studied by acceleration of V 5 + H 2 with variable rf voltages and collisions with argon atoms. From the threshold voltage necessary for dissociation a binding energy of H 2 on V 5 + of 2.4 ± 0.3 eV is estimated. This value is consistent with a dissociative chemisorption of hydrogen.
In-situ radiotracer studies of sorption processes in solutions containing (bi)sulfite ions—II. Low carbon steel
1997
Abstract In this paper, time, potential and pH dependence of SO42− and HSO3− accumulations measured by an in-situ radiotracer method on surface oxide layers of low carbon steel are presented and discussed. This work is a continuation of a research program[1–5] and deals with the characterization of the sorption behaviour of low carbon steel in solutions containing sulfate and bisulfite ions (as a possible model of acid rain). From the experimental results it can be stated that 1. (i) the presence of bisulfite ions in the solution phase accelerates the corrosion of low carbon steel; 2. (ii) at E > 0.40 V the electrooxidation of HSO3− ions presumably proceeds to yield a steel surface covered …
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.
Construction of green nanostructured heterogeneous catalysts via non-covalent surface decoration of multi-walled carbon nanotubes with Pd(II) complex…
2017
Abstract Green nanostructured heterogeneous catalysts were prepared via a bottom-up strategy. Designed ligands were synthesized joining covalently an electrondeficient pyrimidine residue and a scorpiand azamacrocycle. The desired molecular properties were easily transferred to nanostructured materials in two steps: first, exploiting their spontaneous chemisorption onto multi-walled carbon nanotubes (MWCNTs) via the pyrimidinic moiety in water at room temperature, then, taking advantage of the easy coordination of Pd(II) to the azamacrocycle in the same conditions. An evenly distribution of catalytic centres was obtained on the MWCNTs surface. Catalytic properties of these materials were ass…
The Influence of Alkali Metal Ions in the Chemisorption of CO and CO2on Supported Palladium Catalysts: A Fourier Transform Infrared Spectroscopic Stu…
1996
Two series of palladium-based catalysts were compared on the basis of the adsorption of CO and CO2, monitored by Fourier transform infrared spectroscopy. The first series is represented by a silica-supported palladium catalyst and by some catalysts derived from it by addition of different amounts of sodium ion, 0 ≤ R ≤ 25.6, whereRis the atomic ratio Na/Pd. The second series consists of palladium catalysts supported on “model” and natural pumices. The model pumices, obtained by sol-gel techniques, are silico-aluminates containing variable amounts of sodium so that the corresponding Pd catalysts have anRvalue in the range 0 ≤ R ≤ 6.1. In the Pd/natural pumice catalysts, changes of the atomic…
Phase analysis and oxygen strorage capacity of ceria-lanthana-based TWC promoters prepared by sol-gel routes
2002
Ceria–lanthana-based promoters of three-way catalysts are synthesized by two different sol–gel routes, involving nitrate precursors. The oxygen uptake ability of these compounds is measured by O2 chemisorption. The specific surface area is determined by N2 adsorption (BET). X-ray diffraction data are analyzed by Rietveld refinement, demonstrating that lanthanum forms solid solution with CeO2; its total amount in ceria depends on the competitive formation of La–Al mixed oxides and on the synthetic method. The O2 uptake ability is essentially determined by the La content in the ceria–lanthana solid solution, while it is independent on the surface area and on the CeO2 particle size. The O2 upt…
Thiolate Adsorption on Au(hkl) and Equilibrium Shape of Large Thiolate-covered Gold Nanoparticles
2013
The adsorption of thiolates on Au surfaces employing density-functional-theory calculations has been studied. The dissociative chemisorption of dimethyl disulfide (CH3S−SCH3) on 14 different Au(hkl) is used as a model system. We discuss trends on adsorption energies, bond lengths, and bond angles as the surface structure changes, considering every possible Au(hkl) with h, k, l ≤ 3 plus the kinked Au(421). Methanethiolate (CH3S-) prefers adsorption on bridge sites on all surfaces considered; hollow and on top sites are highly unfavourable. The interface tensions for Au(hkl)-thiolate interfaces is determined at low coverage. Using the interface tensions in a Wulff construction method, we cons…
Orientation and substrate interaction of adsorbed CO and NO molecules probed by circular dichroism in the angular distribution of photoelectrons.
1994
The sensitivity and utility of circular dichroism in the angular distribution of photoelectrons (CDAD) as a probe of molecular orientation is demonstrated for adsorbed CO and NO molecules. A comparison between measured CDAD spectra and calculated values for spatially oriented CO and NiCO clearly confirms the well-known perpendicular adsorption for CO on Ni(100), whereas for CO adsorbed on Fe(100) a tilted adsorption geometry was found. For NO/Ni(100) and for NO on the oxygen-preadsorbed Ni(100) surface, an average tilt angle of α=40±10° was observed. In the case of the oxygen-preadsorbed Ni(100) surface, a higher fraction of NO molecules was found to be in a tilted orientation than on the c…
Chemisorption of a molecular oxygen on the UN(001) surface: Ab initio calculations
2010
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.