Showing papers in "Surface Science in 2013"

TL;DR: In this article, a general algorithm to reorient bulk unit cells using basis and covariant transformations is presented, which converges the surface energy with respect to slab thickness requiring only one bulk and one relatively thin slab calculation with moderate k-point densities.

TL;DR: In this paper, low energy electron diffraction (LEED), low temperature scanning tunneling microscopy (STM) and density functional theory (DFT) based calculations were used to determine the evolution of the silicene structure on a Ag(111) surface.

TL;DR: In this paper, the temperature dependences of energy and width of the surface plasmon resonance were studied for gold nanoparticles with sizes 20-55nm in a silica host matrix in the temperature range 17-915°

TL;DR: In this article, high resolution XPS spectra (4f) of mass-selected Au N -clusters supported by a thin natural silica layer are presented in the size range N ǫ = 1 − 35 atoms per cluster.

TL;DR: In this article, the authors compare the ox-gen reduction and evolution (OER) activities of functionalized graphitic materials and gas-phase por-phyrins with late transition metals.

TL;DR: In this article, the authors investigated the formation of water and carbon-dioxide over Pd and Pt with density functional theory calculations and microkinetic modeling and found that Pt has higher catalytic activity than Pd.

TL;DR: In this article, a triangular network of partial dislocations separating ABC stacked and ABA stacked graphene was found similar to the networks occasionally visible on freshly cleaved HOPG.

TL;DR: In this paper, the authors discuss different approaches to control 1D and 2D polymerization, with particular emphasis on the surface phenomena that are critical to the formation of larger ordered domains.

TL;DR: In this article, the propane oxidation over a nickel foil was studied in situ with the use of ambient-pressure X-ray photoelectron spectroscopy (XPS) coupled with on-line mass-spectrometry and gas chromatography (GC).

TL;DR: In this article, the surface electronic structure of FeS 2 (100) was investigated using scanning tunneling spectroscopy (STS) and interpret the results using tunneling current simulations informed by density functional theory.

TL;DR: In this paper, a simple electrochemical reduction of graphite oxide (GO) on gold electrodes from an aqueous dispersion of GO at cathodic potentials determined by cyclic voltammetry measurements was reported.

TL;DR: In this paper, the principles of mirror symmetry breaking due to molecular adsorption are reviewed and ramifications of chiral bias in molecular layers are discussed, as well as the implications of chirality bias in the UHV domain.

TL;DR: In this article, an overview of in situ photoelectron spectroscopy at the liquid/nanoparticle (NP) interface is presented, including unique aspects of this experiment including the liquid microjet source while outlining potential applications and opportunities.

TL;DR: In this paper, a line defect consisting of a sequence of octagons and all-hydrogen passivated pores in graphene was designed as a gas separation membrane using first-principles calculations.

TL;DR: The direct observation and evolution through aberration-corrected scanning transmission electron microscopy of dislocations in AuPd core-shell nanoparticles are reported, confirming that shells growth on nanoparticles can sustain more strain due to the tridimensional nature of the nanoparticles.

TL;DR: Graphene is a perfect candidate for the realization of highly controlled model systems, in which to study the evolution from 2D to 3D topology or the new properties engendered by the substitution of carbon atoms with selected heteroatoms or entire functional groups.

TL;DR: In this paper, the interaction of cerium oxide films with Si substrates was investigated by means of X-ray photoelectron spectroscopy and it was shown that the interfacial phase composition and thickness is similar on the (111) and (100) Si surfaces.

TL;DR: In this article, the adsorption and dissociation of CO on Ru(0001) surfaces at pressures from ultra-high vacuum up to 1/Torr and temperatures from 293 to 575 K using Ambient Pressure X-ray Photoelectron Spectroscopy (AP-XPS).

TL;DR: In this article, the Ni and Pb intercalation reactions at the graphene/Ru(0001) interface were studied by low energy electron microscopy (LEEM) and photoemission electron microscope (PEEM).

TL;DR: In this paper, density functional theory calculations corrected by on-site Coulomb interaction have been conducted to illuminate the effect of O vacancies on the surface reactivities toward direct CO oxidation at CeO 2 (110) and (111).

TL;DR: In this article, the surface properties of cubic perovskite CaZrO 3 with two different terminations (CaO and ZrO 2 ) were studied using the first principles density functional theory.

TL;DR: The application of the Wagner plot and Auger parameter concepts as tools for the identification of chemical states of atoms in molecules or solids is growing steadily in the surface science literature as mentioned in this paper.

TL;DR: By using scanning tunneling microscopy (STM), this paper studied the structure of the (0001) surface of hematite (alpha-Fe2O3) prepared by ultra-high vacuum treatment.

TL;DR: In this article, the authors investigated the properties of (0001) α-Fe2O3 surfaces in the DFT+U framework as a function of temperature and partial pressures taking into account the spin effect.

TL;DR: In this article, the authors investigated the reaction mechanisms for CO hydrogenation to produce CH 4 on both fcc-Mo 2 C (100) and hcp-Mo2 C (101) surfaces using density functional theory calculations with the periodic slab model.

TL;DR: In this paper, it was shown that the presence of strongly bound subsurface oxygen stabilizes CO adsorption on nanoporous gold, thereby being as crucial for the observed catalytic activity of np-Au as residual silver.

TL;DR: In this paper, a theoretical study about the influence of surface oxygen vacancies on the structural and electronic properties of anatase TiO2 (101) surface is presented, using the self-consistent Hubbard U correction to take into account the electron repulsion increase and the localization of additional electrons in the reduced anatase.

TL;DR: In this paper, the kinetics of separate reduction and co-reduction of Zn(II), Sn(II) and Mo(VI) from citrate baths were studied.

TL;DR: In this paper, low-temperature scanning tunneling microscopy observations demonstrate that individual Ti atoms on hexagonal boron nitride dissociate and adsorb hydrogen without measurable reaction barrier.