Related papers: CO-Induced Restructuring on Stepped Pt Surfaces: A…
The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid…
Precise control over thin film morphology is critical for optimizing material properties across diverse technological applications, as the growth mode (whether 2D layer-by-layer or 3D island formation)determines key functional properties…
The effect of elastic strain on catalytic activity of platinum (Pt) towards oxygen reduction reaction (ORR) is investigated through de-alloyed Pt-Cu thin films; stress evolution in the de-alloyed layer and the mass of the Cu removed are…
We report the growth process, structure, and electronic states of 1 unit layer (u.l.) of a Ce-Pt intermetallic compound on Pt(111) using scanning tunneling microscopy/spectroscopy (STM/STS) and low-energy electron diffraction. An ordered…
It is shown that the wake-mediated interactions between microparticles in a two-dimensional plasma crystal affect the shape of the monolayer, making it non-flat. The equilibrium shape is calculated for various distributions of the particle…
We investigate Co nanostructures on Bi$_{2}$Se$_{3}$ by means of scanning tunneling microscopy and spectroscopy [STM/STS], X-ray absorption spectroscopy [XAS], X-ray magnetic dichroism [XMCD] and calculations using the density functional…
The FCC structure of Pd$\rm_{1-x}$Ag$\rm_{x}$ ($\rm{x}=$ 0.25, 0.50, 0.75) alloys is considered as a fuel cell component in this study. We have looked into its qualities as a component of a fuel cell to see whether it could be potentially…
The driving force dependence of the surface velocity and the average height of faceted merged steps, the terrace-surface-slope, and the elementary step velocity in the non-equilibrium steady-state are studied using the Monte Carlo method.…
Step meandering during growth of gallium nitride (0001) surface is studied using kinetic Monte Carlo method. Simulated growth process, conducted in N-rich conditions are therefore controlled by Ga atoms surface diffusion. The model employs…
The spatiotemporal pattern formation is studied in the catalytic carbon monoxide oxidation reaction that takes into account the diffusion processes over the Pt(110) surface, which may contain structurally different areas. These areas are…
The behaviour of alkaline carbonates at high pressure is poorly understood. Indeed, theoretical and experimental investigations of general trends of pressure induced structural changes appear in the literature only sporadically. In this…
This work examined the effect of macrostep height on the growth velocity of a vicinal surface during reaction- (interface-) limited crystal growth under non-equilibrium steady state conditions. The Monte Carlo method was employed, based on…
Understanding CO electro-oxidation is crucial towards designing catalysts for electrochemically oxidizing complex organic molecules. Earth-abundant Copper (Cu) has recently been demonstrated to exhibit high alkaline CO electro-oxidation…
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…
We study how the binding energy, the vibrational frequencies and the adsorption isotherm of CO on Pd(100) are modified when the solid is subject to uniform strain. The parameters controlling the thermodynamics of adsorption (the adsorption…
For particles confined to two dimensions, any curvature of the surface affects the structural, kinetic and thermodynamic properties of the system. If the curvature is non-uniform, an even richer range of behaviours can emerge. Using a…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density functional theory. Atoms of the substrate and adsorbate are treated on an equal footing in order to examine the effect of…
Stable oxygen sites on a PdO film over a Pd(100) thin structures with a (sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using the first-principles electronic structure calculations with the generalized gradient…
We investigate transport effects in in situ studies of defined model catalysts using a multi-scale modeling approach integrating first-principles kinetic Monte Carlo simulations into a fluid dynamical treatment. We specifically address two…