Showing papers in "Surface Science in 2007"

TL;DR: In this article, the electronic structure and geometry of the oxygen deficient TiO2 rutile (1 1 0) surface using both gradient-corrected density functional theory (GGA DFT) and DFT corrected for on-site Coulomb interactions was investigated.

TL;DR: The rate of CO oxidation on Pt-group metals at temperatures between 450 and 600 K and pressures between 1 and 300 Torr increases markedly with an increase in the O2/CO ratio above 0.5.

TL;DR: In this article, the accuracy of carbon monoxide adsorption energies and site preferences for the metals Ag, Al, Au, Co, Cu, Fe, Ir, Mo, Ni, Pd, Pt, Re, Rh, Ru, W, and Zn were investigated.

TL;DR: In this paper, the topmost layer relaxations reproduce well the experimental contractions and their variation with the surface crystallographic orientation, and surface roughness, and can be explained in terms of a simple electrostatic picture.

TL;DR: In this paper, the authors investigated the tribological properties of vanadium nitride and titanium nitride (TiN) coatings in situ by X-ray photoelectron spectroscopy.

TL;DR: In this paper, the authors used thin oxide films to study the growth and reaction of metal deposits (atoms, clusters and nanoparticles) in heterogeneous catalysis and discussed possible implications for heterogeneous Catalysis.

TL;DR: In this article, XPS and periodic DFT calculations have been used to investigate water sorption on the TiO2 rutile (1/1/0) face and reveal that the first hydration layer is strongly coordinated to the surface and also that water molecules subsist in upper hydration layers.

TL;DR: In this article, a general scheme for the screening of heterogeneous catalysts using density functional theory (DFT) calculations is presented, and the scheme is illustrated with a search for catalysts for the hydrogen evolution reaction.

TL;DR: In this paper, the authors investigated the reaction pathways of CO 2 reforming of CH 4 on Ni(1.1/1) by using density functional theory calculation, and a new and simplified mechanism was proposed on the basis of computed energy barriers.

TL;DR: In this article, the authors measured the vertical bonding distance of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) above the Au(1,1/1) surface using the normal incidence X-ray standing wave (NIXSW) technique.

TL;DR: In this paper, the authors studied the correlation between field evaporated atoms during an atom probe tomography experiment and found that the evaporation sequence follows the distribution of zones where the electric field intensity is higher.

TL;DR: In this paper, the initial stages of oxidation of Cu(1) surfaces exposed to O 2 at low pressure ( −6 ǫmbar) and room temperature were studied using scanning tunneling microscopy (STM).

TL;DR: In this article, the authors examine the thermodynamics of solid surfaces, in particular with respect to the surface stress, f, and surface tension, including the case of solid electrodes, and show that the validity of the equations of Shuttleworth, Lippmann, and Couchman and Davidson is not impaired by the arguments of the aforementioned articles.

TL;DR: The main adsorption mechanism for these sorbents occurred on the external surface of the material in the pores or capillaries as mentioned in this paper, where hydrophobic and oleophilic properties are essential.

TL;DR: In this article, the results of the first resonance Raman study on single MoS 2 and WS 2 nanotubes and microtubes synthesized by chemical transport reaction were reported.

TL;DR: The long-standing belief that kaolinite is one of the most efficient natural ice nucleating agents because it provides a close lattice match to the basal plane of ice is called into question.

TL;DR: In this article, the anatase phase of TiO 2 films was examined by Raman spectroscopy and X-ray diffraction (XRD) using particles with a nominal size of 12nm.

TL;DR: In this paper, the structure of the hydroxylated a-Fe2O3ð1 102 Þ surface prepared via a wet chemical and mechanical polishing (CMP) procedure was determined using X-ray crystal truncation rod diffraction.

TL;DR: The thermodynamic properties of surface ceria were investigated through equilibrium isotherms determined by flow titration and coulometric titration measurements on high-surface-area ceria and ceria supported on La-modified alumina (LA) as mentioned in this paper.

TL;DR: In this article, the first stages of the growth of silicon on Ag(0 0 1) at moderate temperatures start by the formation of a p(3 · 3) superstructure, which continuously evolves with increasing coverage toward a more complex superstructure.

TL;DR: The intrinsic defects- and impurities-originated photoluminescence from nanodiamond particles of various sizes (5-500 nm) was observed in this paper, and the luminescence was found to be particle-size and laser-wavelength dependent.

TL;DR: In this article, the adsorption modes of H 2 O on a Fe-terminated hematite (0, 0,0,1) surface have been investigated by first principles density functional theory within a periodic slab model and the generalized gradient approximation.

TL;DR: In this paper, the density functional and periodic slab model calculations are performed to study adsorption of water on various Cu surfaces, focusing on monomers and dimers at planar surfaces and monomers at stepped ones.

TL;DR: Using low energy electron diffraction (LEED), density functional theory (DFT) and scanning tunneling microscopy (STM), Todorova et al. as mentioned in this paper re-analyzed the Pd(100)-(root 5 x root 5)R27 degrees-O surface oxide structure consisting, in the most recent model, of a strained PdO(101) layer on top of the surface.

TL;DR: In this paper, the interaction of sulfur with gold surfaces has attracted considerable interest due to numerous technological applications such as the formation of self-assembled monolayers and as a chemical sensor.

TL;DR: In this article, an effective screening medium (ESM) was used to apply negative bias potential to the water/Pt interface, excess electrons were added to the slab model using the recently developed computational scheme called ESM.

TL;DR: In this article, the surface composition of dilute Pd/Au alloys was studied using density functional theory with the generalized gradient approximation (GGA) and the revised Perdew-Burke-Ernzerhoff (rPBE) functional.

TL;DR: In this paper, the formation of alloys by adsorbing gold on a single crystal substrate and subsequently annealing to various temperatures is studied in an ultrahigh vacuum by means of Auger and X-ray photoelectron spectroscopy.

TL;DR: In this paper, properties of magnesium have been calculated for bulk, surface and stacking faults, regarded as homogeneous interfaces, using density functional theory within a plane wave pseudopotential technique.

TL;DR: In this article, the authors reviewed CO oxidation over Ru for the last several decades emphasizing those aspects that rationalize the connection between the vacuum and high pressure results, and showed that Ru is an inferior catalyst for this reaction compared to Pt, Rh, and Pd under ultrahigh vacuum conditions, it is comparable to these metals at or near atmospheric reaction conditions.