A Quantum Chemistry Study on the Interaction Between Silica Surface and Aqueous Alkaline Solutions
Journal Title: Фізика і хімія твердого тіла - Year 2018, Vol 19, Issue 1
Abstract
A quantum chemical analysis has been carried out of the equilibrium structure and energy parameters of hydrated Li+, Na+, and K+ cations interacting with ionized silica surface by means of density functional theory method with extended basis set 6-31++G(d,p) and exchange-correlation functional B3LYP. The calculated adsorption energy values related to those cations reproduce the experimental adsorption row of alkali metal cations at pH = 10.
Authors and Affiliations
А. А. Kravchenko, E. M. Demianenko, А. G. Grebenyuk, V. Lobanov
Keywords
Related Articles
- EP ID EP328232
- DOI 10.15330/pcss.19.1.74-78
- Views 54
- Downloads 0
Influence of a Hydrostatical High-Pressure on Plasticity of Solids
On the two-dimensional model of the crystal it was shown that the crystal lattice transform from stable to unstable under the influence of hydrostatical high pressure. As a result of such transformation is intensity the...
Chemical Method of Receipt of Powder-Like Mixtures of Copper Crystals (Cu) -Nano, Micro Dispersion of for Reinforcement of Polymeric Compositions are Used as Materials for Printing 3D
We consider possibility of the chemical process of obtaining crystals of copper powder mixtures -nano, micro dispersion of for reinforcement of polymeric compositions are used as materials for printing 3D thermoextrusion...
Thermoelectric Efficiency of Solid Solutions PbTe1-xSex Over a Wide Temperature 300-800 K
The results of research of kinetic parameters (mobility, coefficients thermo power, electrical conductivity and thermal conductivity) samples PbTe1-xSex with different composition х = 0; 0,5; 0,15 та 0,25 produced sinter...
Thermodynamic Analysis of Perspective AlB12 Synthesis Reactions from Industrially Accessible Oxygen-Free Compounds
Reactions of aluminum dodecaboride synthesis from oxygen free industrially available boron compounds by interaction of condensed and gaseous aluminum with boron nitride and carbide were the subject of thermodynamic analy...
Influence of Obtainment Conditions and Excitation Into Spectral and Kinetic Characteristics of Cathodoluminescence in Y2O3:Eu Thin Films
The spectra and kinetics of the rise and decay of the cathodoluminescence (CL) of thin films of Y2O3:Eu obtained by RF-magnetron sputtering was investigated. Based on the shape of the CL spectra at different excitation e...