Proton incorporation and trapping in ZrO<sub>2</sub>grain boundaries

Dawson, James A.; Tanaka, Isao

doi:10.1039/c3ta14029f

Cited by 26 publications

(55 citation statements)

References 75 publications

(102 reference statements)

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“…25 Recently we have shown using lattice statics calculations that both the hydration and redox reaction energies are significantly reduced in and around the S5(310)/[001] and S5(210)/ [001] grain boundaries of cubic ZrO 2 when compared to the bulk structure. 26 Furthermore the binding energies are also reduced at the grain boundaries suggesting that proton transport is more likely to occur at the grain boundaries in this material. To the best of our knowledge, there exists no lattice statics or DFT study on the incorporation and migration of protons in YSZ.…”

Section: Introductionmentioning

confidence: 87%

Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration

Dawson

Chen

Tanaka

2014

Phys. Chem. Chem. Phys.

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Both classical and quantum mechanical simulation techniques have been applied to investigate the incorporation, migration and potential binding of protonic defects in bulk yttria-stabilised zirconia (YSZ). The calculated redox reaction energies are found to be high, although the reduction energies are lower than those of bulk cubic ZrO2 and are shown to decrease further with increasing Y content. The hydration energies for YSZ are also lower than the values calculated for bulk ZrO2 and are found to be lowest when the oxygen ion is in close proximity to at least one Y ion. Strong binding (proton trapping) energies are observed between the protons and additional acceptor dopants including Sc, Yb and Gd. These energies are found to vary significantly depending on local configuration and again are generally lower than the values for ZrO2. Density functional theory (DFT) calculations are used to determine energy barriers for proton transfers via neighbouring oxygen ions (Grötthuss-type mechanism). Energy barriers of 0.32-0.42 eV are obtained for the pathways with the closest O-O interatomic distances and are found to be very comparable to well-established proton conducting materials.

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Section: Introductionmentioning

confidence: 87%

Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration

Dawson

Chen

Tanaka

2014

Phys. Chem. Chem. Phys.

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“…Until recently, nanostructured YSZ was used as a lowtemperature protonic conductor. The nanostructured YSZ made use of interfaces such as grain boundaries and surfaces resulting in appreciable proton conductivity at the interfacial hydrated layers [110], while bulk proton conduction in the solid lattice was negligible. [97].…”

Section: Proton Conductivity Is Enhanced In Wet Atmo-mentioning

confidence: 99%

Review: recent progress in low-temperature proton-conducting ceramics

et al. 2019

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Proton-conducting ceramics (PCCs) are of considerable interest for use in energy conversion and storage applications, electrochemical sensors, and separation membranes. PCCs that combine performance, efficiency, stability, and an ability to operate at low temperatures are particularly attractive. This review summarizes the recent progress made in the development of low-temperature protonconducting ceramics (LT-PCCs), which are defined as operating in the temperature range of 25-400°C. The structure of these ceramic materials, the characteristics of proton transport mechanisms, and the potential applications for LT-PCCs will be summarized with an emphasis on protonic conduction occurring at interfaces. Three temperature zones are defined in the LT-PCC operating regime based on the predominant proton transfer mechanism occurring in each zone. The variation in material properties, such as crystal structure, conductivity, microstructure, fabrication methods required to achieve the requisite grain size distribution, along with typical strategies pursued to enhance the proton conduction, is addressed. Finally, a perspective regarding applications of these materials to low-temperature solid oxide fuel cells, hydrogen separation membranes, and emerging areas in the nuclear industry including off-gas capture and isotopic separations is presented.

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“…Due to the boundary conditions, there are two grain boundaries in the system. Following previous literature 9, [20][21][22] , for ions that are of the same charge type and very close to each other at the GB, further modification is performed to avoid strong repulsion, i.e., deleting one of the ions and then center the remaining ion at the GB plane. Charge neutrality is maintained.…”

Section: Gb Model Constructionmentioning

confidence: 99%

Atomistic modeling of La³⁺ doping segregation effect on nanocrystalline yttria-stabilized zirconia

Zhang

Sha

Castro

et al. 2018

Phys. Chem. Chem. Phys.

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The effect of La3+ doping on the structure and ionic conductivity change in nanocrystalline yttria-stabilized zirconia (YSZ) was studied using a combination of Monte Carlo and molecular dynamics simulations. The simulation revealed the segregation of La3+ at eight tilt grain boundary (GB) structures and predicted an average grain boundary (GB) energy decrease of 0.25 J m-2, which is close to the experimental values reported in the literature. Cation stabilization was found to be the main reason for the GB energy decrease, and energy fluctuations near the grain boundary are smoothed out with La3+ segregation. Both dynamic and energetic analysis on the Σ13(510)/[001] GB structure revealed La3+ doping hinders O2- diffusion in the GB region, where the diffusion coefficient monotonically decreases with increasing La3+ doping concentration. The effect was attributed to the increase in the site-dependent migration barriers for O2- hopping caused by segregated La3+, which also leads to anisotropic diffusion at the GB.

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Proton incorporation and trapping in ZrO₂grain boundaries

Cited by 26 publications

References 75 publications

Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration

Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration

Review: recent progress in low-temperature proton-conducting ceramics

Atomistic modeling of La³⁺ doping segregation effect on nanocrystalline yttria-stabilized zirconia

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Proton incorporation and trapping in ZrO2grain boundaries

Cited by 26 publications

References 75 publications

Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration

Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration

Review: recent progress in low-temperature proton-conducting ceramics

Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia

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Product

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Proton incorporation and trapping in ZrO₂grain boundaries

Atomistic modeling of La³⁺ doping segregation effect on nanocrystalline yttria-stabilized zirconia