منابع مشابه
Surface chemistry of pure tetragonal ZrO2 and gas-phase dependence of the tetragonal-to-monoclinic ZrO2 transformation.
The surface chemical properties of undoped tetragonal ZrO2 and the gas-phase dependence of the tetragonal-to-monoclinic transformation are studied using a tetragonal ZrO2 polymorph synthesized via a sol-gel method from an alkoxide precursor. The obtained phase-pure tetragonal ZrO2 is defective and strongly hydroxylated with pronounced Lewis acidic and Brønsted basic surface sites. Combined in s...
متن کاملHydrogen defects in tetragonal ZrO2 studied using density functional theory.
In the energy-structure paradigm, we analyzed the defects that can arise in tetragonal zirconium oxide (T-ZrO2) involving the hydrogen atom or the hydrogen molecule using density functional theory. Our results indicate that the dominant hydrogen defect under reducing conditions is H(·)(0), a complex formed between the hydride ion and a doubly charged oxygen vacancy. This result is consistent wi...
متن کاملPredicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO2
Theoretical prediction of self-diffusion in a metal oxide in a wide range of thermodynamic conditions has been a long-standing challenge. Here, we establish that combining the formation free energies and migration barriers of all charged oxygen defects as calculated by density functional theory, within the random-walk diffusion theory framework, is a viable approach to predicting oxygen self-di...
متن کاملZrO2 Nanoparticles: Optical Properties of Tetragonal Phase and Enhanced Photocatalytic Activity
Tetragonal zirconia (t-ZrO2) nanoparticles were synthesized from thezirconium chloride using the co-precipitation technique and characterized by variousmeasurement techniques. FESEM analysis further revealed spherical shaped NPs andHR-TEM analysis determined the size of the particles in the range of 14.5 nm. The bandgap energy was estimated 4.0 eV. The UV (350 nm) emissi...
متن کاملIntrinsic point-defect equilibria in tetragonal ZrO2: Density functional theory analysis with finite-temperature effects
We present a density functional theory (DFT) framework taking into account the finite temperature effects to quantitatively understand and predict charged defect equilibria in a metal oxide. Demonstration of this approach was performed on the technologically important tetragonal zirconium oxide, T-ZrO2. We showed that phonon free energy and electronic entropy at finite temperatures add a nonneg...
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ژورنال
عنوان ژورنال: Journal of Applied Physics
سال: 2015
ISSN: 0021-8979,1089-7550
DOI: 10.1063/1.4909505