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

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Abstract

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

Original languageEnglish
Pages (from-to)362-371
Number of pages10
JournalSemiconductor physics quantum electronics & optoelectronics
Volume25
Issue number4
DOIs
Publication statusPublished - 2022

Keywords

  • hydrated surface
  • local potential
  • total energy
  • yttrium
  • zirconium dioxide

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