Quantum chemical analysis of the Eley-Rideal and Langmuir-Hinshelwood mechanisms of the catalytic oxidation of carbon monoxide on the nickel surface

The studies concerned with the oxidation of carbon monoxide on the nickel surface are reviewed. The Eley-Rideal (ER) collision and Langmuir-Hinshelwood (LH) adsorption mechanisms of the oxidation are analyzed. Calculations of the activation barriers of the oxidation of carbon monoxide on the Ni (111), (100), and (110) faces were performed for the first time and involved optimization of the reaction paths by the collision and adsorption mechanisms. It is shown that on the Ni (111) and (110) faces the ER collision mechanism of the reaction is preferable with the activation barriers ΔE _dis ^O ₂=62 kJ/mole and ΔE _trans ^O A21F5001₂x=25 kJ/mole for Ni (111) and ΔE _dis ^O ₂=72 kJ/mole and ΔE _trans ^O ₂=20 kJ/mole for Ni (110); on the Ni (100) face, the LH adsorption mechanism with the activation barriers ΔE _dis ^O ₂=75 kJ/mole and ΔE _trans ^O ₂=42 kJ/mole is favored. Analysis of the potential barriers for the catalytic oxidation of carbon monoxide on the Ni surfaces suggests the LH mechanism to be preferential, although insignificant differences in the activation barries can lead to the oscillatory reaction mechanism, which is confirmed experimentally. The calculations were performed by the LCAO MO SCF method in the MINDO/3 approximation. Kiev Polytechnical Institute. Translated fromZhurnal Struktumoi Khimii, Vol. 37, No. 4, pp. 628–645, July–August, 1996. Translated by I. Izvekova     

On the theory of heat and mass exchange between contacting spherical particles

The steady-state mass transfer of a chemically active impurity to the surface of a stationary dumbbell-shaped particle consisting of two solid contacting reacting spheres of different sizes is analyzed theoretically. The surrounding medium is at rest, and the numerical concentration of the reagent at a large distance from the aggregate of the spheres is maintained constant. The first-order chemical heterogeneous reaction occurs at a high finite rate and is assumed to be isothermal. The solution to the boundary-value diffusion problem is described by a Laplace axisymmetric equation in the system of tangential-spherical coordinates of revolution. A system of two second-order linear perturbed ordinary differential equations with variable coefficients are obtained using the zero-order integral Hankel transformation and its properties from the boundary conditions for transformed functions. Partial integrals and the mean auxiliary Sherwood numbers are obtained approximately. The solution to the formulated problem is used in various technological applications associated with combustion or chemical reactions at the interface between the continuous and discrete phases in the dispersed system, in meteorology, in analysis of problems associated with environmental pollution, etc.     

2-(1,2,4-Oxadiazol-5-yl)anilines Based on Amidoximes and Isatoic Anhydrides: Synthesis and Structure Features

Russian Journal of General Chemistry - An efficient one-pot method was developed for the synthesis of 2-(1,2,4-oxadiazol-5-yl)anilines via the reaction of amidoximes with isatoic anhydrides in a...     

The effect of volatility on the thermophoretic motion of a high-viscosity sphere in a binary gaseous mixture with regard for thermodiffusion and Stefan effects

The effect of the evaporation coefficient of a large aerosol particle on the velocity of its thermophoretic motion in a binary gaseous mixture is studied. The thermodiffusion of the mixture components and Stefan phenomena are taken into consideration. The results of this study are more general than those obtained previously. The conventional theories of thermophoresis, as applied to a volatile high-viscosity liquid drop, are extended for the cases of weak and moderately intense diffusive evaporation.