相关论文: Stern Layers on Surfaces of RuO2(100), RuO2(110), …
Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions.…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
Second harmonic generation amplitude and phase measurements are acquired in real time from fused silica:water interfaces that are subjected to ionic strength transitions conducted at pH 5.8. In conjunction with atomistic modeling, we…
In-plane ordering of Cs+ layers in Helmhotlz planes was studied on Pt(111) surface in 0.1 M CsF electrolyte solutions with synchtrotron surface x-ray scattering techniques. The ordering was measured in a new transmission cell, designed for…
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. This leads locally to a…
We present density-functional theory calculations of Ru 3d and O 1s surface core-level shifts (SCLSs) at an oxygen-rich Ru(0001) surface, namely for the O(1x1)/Ru(0001) chemisorption phase and for two surface terminations of fully oxidized…
The molecular structure of the wetting layer of ice on Pt(111) is resolved using scanning tunneling microscopy (STM). Two structures observed previously by diffraction techniques are imaged for coverages at or close to completion of the…
We report the results of an x-ray scattering study that reveals oxidation kinetics and formation of a previously unreported crystalline phase of SnO at the liquid-vapour interface of Sn. Our experiments reveal that the pure liquid Sn…
The outermost layers of some neutron stars are likely to be dominated by hydrogen, as a result of fast gravitational settling of heavier elements. These layers directly mediate thermal radiation from the stars, and determine the…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
Photon-dominated regions (PDRs) are expected to show a layered structure in molecular abundances and emerging line emission, which is sensitive to the physical structure of the region as well as the UV radiation illuminating it. We aim to…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
The formation of chemisorbed O-phases on Ru(0001) by exposure to O_2 at low pressures is apparently limited to coverages Theta <= 0.5. Using low-energy electron diffraction and density functional theory we show that this restriction is…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…
Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…