Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, E. B.; Yamamoto, Tomoko; Lyubchyk, Andriy; Almăşan, Valer; Madadzada, A. I.

doi:10.1088/1742-6596/994/1/012013

Cited by 19 publications

(13 citation statements)

References 15 publications

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“…The established effect as one of the forms of recharging of oxide nanoparticles surface layer, confirms the adsorption mechanism of electron emission in ZrO2-3mol%Y2O3 described in [7,8,33,34].…”

Section: Discussionsupporting

confidence: 78%

Martensitic Phase Transition in Yttrium-Stabilized ZrO2 Nanopowders by Adsorption of Water

Asgerov¹,

Beskrovnyy²,

Doroshkevich³

et al. 2021

Preprint

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The present study was aimed at revealing the influence of the mechanical stress induced by water molecules adsorption on the composition of crystalline phases in the ZrO2–3mol%Y2O3-nanoparticles. Three basic methods have been used to determine the phase transition: neutron diffraction, Raman microspectroscopic scanning, and X-ray diffraction. The fact of phase-structural β → α transformation and the simultaneous presence of two polymorphic structural modifications (β is the phase of the tetragonal syngony and α of monoclinic syngony in nanosized particles (9nm)) under normal physical conditions was established by these methods. Satisfactory consistency was achieved between the results obtained using different techniques.

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Section: Discussionsupporting

confidence: 78%

Martensitic Phase Transition in Yttrium-Stabilized ZrO2 Nanopowders by Adsorption of Water

Asgerov¹,

Beskrovnyy²,

Doroshkevich³

et al. 2021

Preprint

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“…72 The interaction of water with bulk zirconia surfaces has been characterized and investigated by X-ray powder diffraction, high-resolution transmission electron microscopy, X-ray photoelectron spectroscopy, calorimetry, and Fouriertransform infrared spectroscopy (FTIR), [73][74][75][76] along with periodic density functional theory (DFT) calculations. [77][78][79][80] Notably, the FTIR investigation by Holmes and co-workers 76 of water sorption on ZrO 2 found bands corresponding to chemisorbed OH groups, suggesting that water bound to the surface of ZrO 2 forms a OZr(OH) 2 -like structure.…”

Section: Introductionmentioning

confidence: 98%

Unveiling the Coexistence of Cis and Trans Isomers in the Hydrolysis of ZrO2: A Coupled DFT and High-Resolution Photoelectron Spectroscopy Study

Taka¹,

Babin²,

Sheng³

et al. 2020

Preprint

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High-resolution anion photoelectron spectroscopy of the ZrO3H2- and ZrO3D2- anions and complementary electronic structure calculations are used to investigate the reaction between zirconium dioxide and a single water molecule, ZrO20/- + H2O. Experimental spectra of ZrO3H2- and ZrO3D2- were obtained using slow photoelectron velocity-map imaging (cryo-SEVI), revealing the presence of two dissociative adduct conformers and yielding insight into the vibronic structure of the corresponding neutral species. Franck-Condon simulations for both the \textit{cis}-- and \textit{trans}--dihydroxide structures are required to fully reproduce the experimental spectrum. Additionally, it was found that water-splitting is stabilized more by ZrO2 than TiO2, suggesting Zr-based catalysts are more reactive toward hydrolysis.

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“…Zirconia is a wide-gap dielectric (bandgap = 3.5-5 eV) with a relatively high dielectric constant (ε = 25), due to which the electric fields on the surface of ZrO 2 nanoparticles can reach threshold values for field electron emission even with a slight change in external conditions. In particular, an increase in atmospheric humidity (Strekalovsky et al 1987), accompanied by the high chemical activity of the surface of ZrO 2 materials by the adsorption of water molecules, leads to a change in its charge state (Subhoni et al 2018;Doroshkevich et al 2017a,b) and in the extreme case, pronounced electron emission (Doroshkevich et al 2019;Lyubchyk et al 2017). Thus, the high density of surface energy in the bulk of nanostructured systems greatly increases their sensitivity to changes in external conditions (Meng et al 2015), which creates the prerequisites for the development of long-range sensor systems (Vasiliev 2012).…”

Section: Introductionmentioning

confidence: 99%

Electrophysical properties of hydrated porous dispersed system based on zirconia nanopowders

et al. 2020

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The work is devoted to the investigation of the electrophysical properties of nanopowder systems based on zirconia in a compacted form with varying degree of system hydration. The dependence of conductivity and activation energy of conductivity on the amount of moisture in the system was studied. It is shown that the value of the total impedance of the system decreases by 55 times as the amount of moisture in the system increases from minimum to maximum. The main contribution to conductivity is made by diffusion processes in the space between nanoparticles. The possibility of using this effect to characterize the thermodynamic environmental conditions, in which the system is located, is shown.

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Density functional theory calculations of the water interactions with ZrO₂ nanoparticles Y₂O₃ doped

Cited by 19 publications

References 15 publications

Martensitic Phase Transition in Yttrium-Stabilized ZrO2 Nanopowders by Adsorption of Water

Martensitic Phase Transition in Yttrium-Stabilized ZrO2 Nanopowders by Adsorption of Water

Unveiling the Coexistence of Cis and Trans Isomers in the Hydrolysis of ZrO2: A Coupled DFT and High-Resolution Photoelectron Spectroscopy Study

Electrophysical properties of hydrated porous dispersed system based on zirconia nanopowders

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