Quantum-Chemical Investigation of Pb2+ Ion Adsorption at Au(111) from Alkaline Medium

Russian Journal of Electrochemistry - The interaction of lead hydroxides with gold surface in alkaline medium is studied by the density functional theory using the cluster model of the metal...     

Picosecond X-ray radiography of superdense high-temperature laser plasma

The layout of an X-ray source for diagnostics of the compressed state of laser plasma is proposed, and its optimal parameters are calculated under the conditions required for nuclear fusion. Such a source operating in a pulsed regime is intended to be used for determining the spatial distribution of laser-plasma density with high temporal resolution by means of multiframe (pulses follow with a specified time interval) backlight imaging of the main target by X-ray pulses obtained by irradiation of a secondary target by picosecond laser pulses.     

Quantum-Chemical Simulation of the Adsorption of OH– Ions on Au(111)

Russian Journal of Electrochemistry - Based on the cluster model of the metal surface, the OH– ion interaction with the gold surface is studied by the density functional method. The...     

Mechanism of metals’ electrodeposition from complex electrolytes allowing for the anions’ adsorption: Effect of the position of ligands and complex ions in the compact layer on the reaction orders

Effect of the relative position in the compact layer of specifically adsorbed electroactive complex ion and complexing ligand on the magnitude of current is considered. Effect of parameters that characterize the adsorption of such ions and the electrical double layer structure on the dependence of current on the solution composition and effective reaction orders is analyzed.     

Interaction between Thallium and the Au(111) Surface. Quantum-Chemical Analysis

Russian Journal of Electrochemistry - The interaction between thallium atoms and the Au(111) surface is studied using the cluster metal surface model and the density functional method. An adsorbed...     

Adsorption of complex silver cyanides on Ag(111). Quantum chemical consideration

The interaction of AgCN molecules and Ag(CN)₂^?, Ag(CN)₃^2?, Ag(CN)₄^3? ions with the silver surface is studied based on the cluster model of the metal surface by quantum chemistry methods. The geometrical and energy parameters of the interaction of these species with the metal surface are assessed. As regards the strength of their chemical bond with the surface, these compounds form the following series: Ag(CN)₂^? < Ag(CN)₃^2? < AgCN < Ag(CN)₄^3?. The surface activity of silver-containing species is compared with regard to the solvent effect. It is found that Ag(CN)₂^? and Ag(CN)₃^2? anions exhibit close adsorbabilities on silver. Molecules AgCN are not accumulated on the surface because of their very low content in solution. The adsorption of Ag(CN)₄^3? is hindered due to a considerable value of degradation energy of this three-charged ion. In the adsorbed state, the ions Ag(CN)₂^? and Ag(CN)₃^2? represent stable compounds displaying no surface dissociation to yield compounds with the smaller coordination numbers.     

Model description of specific adsorption of two anions on electrodes

Simultaneous specific adsorption of two anions on the electrode surface is considered. Calculations involve the use of the Frumkin adsorption isotherm for each anion and a model that describes the electric double layer structure based on one or two Helmholtz planes. Dependences of the ion adsorption on both the electrode potential and the solution composition are calculated for different electrode charges, ion sizes, and capacitance characteristics of the electric double layer.