Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice

Presented in this paper is theoretical studying redistribution of electric charges the layer a tetragonal plate yttrium-stabilized zirconia based on position yttrium atom crystal lattice for both dry and humid ambient atmosphere. The density functional theory with local approximation (DFT-LDA) has been employed modelling. Calculations have performed layer-by-layer electron distribution over thickness an infinite 001 zirconium dioxide, which show that change stabilizing its symmetry leads to changing total energy dioxide surface hydrated one. It ascertained charge 001-surface increases proportion degree hydration.