Related papers: CO-Induced Restructuring on Stepped Pt Surfaces: A…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
Over 90 % of all chemical manufacture uses a solid catalyst. Related work thus responds to major societal demand. This study is of water-gas shift on platinum for hydrogen production. The close-packed Pt(111) surface catalyses this process.…
The segregation behavior of the bimetallic alloys PtPd and CoCr in the case of bare surfaces and in the presence of an oxygen ad-layer has been studied by means of first-principles modeling based on density-functional theory (DFT). For both…
The surface steps play dramatic roles in surface dominated processes and the related properties, in which these roles would be significantly enhanced for the low-dimensional nano or quantum materials since the ratio of surface atoms is…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the dependence of their activity on operating conditions such as pH. A…
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…
The results of XPS measurements (core levels and valence bands) of P+, Ca+, P+Ca+ and Ca+P+ ion implanted (E=30 keV, D=1x1017 cm-2) commercially pure titanium (cp-Ti) and first-principles density functional theory (DFT) calculations…
A new dual plasma coating process to produce platinum-free catalysts for the oxygen reduction reaction in a fuel cell is introduced. The catalysts thus produced were analysed with various methods. Electrochemical characterisation was…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…
The electrochemical oxidation of carbon monoxide adsorbed (COad) on platinum-on-carbon electrodes was studied via a methodology in which pre-adsorbed CO was partially oxidized by applying potentiostatic pulses for certain durations. The…
Catalysts of carbon monoxide oxidation were synthesized by deposition of platinum on titanium nitride (TiN). Two substrates with an average particle size of 18 and 36 nm were obtained by hydrogen reduction of titanium tetrachloride in a…
The dynamic effects, such as the steering and the screening effects during deposition, on an epitaxial growth (Cu/Cu(001)), is studied by kinetic Monte Carlo simulation that incorporates molecular dynamic simulation to rigorously take the…
The sticking of a soft polystyrene colloidal particle to a planar glass plate was studied by a microrheological technique using an optical tweezer to trap the particle and a piezoelectric-stage to position the plate and to sinusoidally…
A discrete version of deposition-diffusion equations appropriate for description of step flow on a vicinal surface is analyzed for a two-dimensional grid of adsorption sites representing the stepped surface and explicitly incorporating…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
The Kondo effect observed in recent STM experiments on transport through CoPc and TBrPP-Co molecules adsorbed on Au(111) and Cu(111) surfaces, respectively, is discussed within the framework of a simple model (Phys. Rev. Lett. {\bf 97},…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…