Interplay between H2O and CO2 coadsorption and space-charge on Y-doped BaZrO3 surfaces

Polfus, Jonathan M.; Yang, Jing; Yildiz, Bilge

doi:10.1039/c8ta09491h

Cited by 10 publications

(9 citation statements)

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“…Polfus et al have shown that the space-charge layer forming within the BZY sample affects the defect concentration near the surface, changing the affinity for species adsorption, including dissociative adsorption. 30 According to them, dissociative water incorporation in barium zirconate is more favorable than molecular adsorption. This is supported by the strongly negative enthalpies of hydration at low coverage.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…At the highest water uptake, this process starts to be limited by proton diffusivity through the bulk. Polfus et al have shown that the space-charge layer forming within the BZY sample affects the defect concentration near the surface, changing the affinity for species adsorption, including dissociative adsorption . According to them, dissociative water incorporation in barium zirconate is more favorable than molecular adsorption.…”

Section: Resultsmentioning

confidence: 99%

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Systematic Water Uptake Energetics of Yttrium-Doped Barium Zirconate—A High Resolution Thermochemical Study

et al. 2020

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A combination of surface area analyzer and microcalorimetry was employed to investigate the in situ water uptake energetics and the mechanism of proton incorporation in yttrium-doped barium zirconate in the temperature range 200−400 °C. The BaZr 1−x Y x O 3 solid solutions are made with variable yttrium content (x = 10, 20, and 30 mol %) by a controlled oxidant-peroxo synthesis method. The water uptake increases as the partial pressure of water increases; however, no saturation in the hydration isotherm is observed, implying further reaction at higher p H 2 O . The results suggest three distinct regions of hydration energies as a function of water content. The first water uptake enthalpy values showed high exothermicity, −140, −158, and −157 kJ mol −1 for BaZr 1−x Y x O 3 (x = 10, 20, and 30 mol %), respectively, at 400 °C, and the strong exothermic contribution supports the dissociative incorporation of water. The stepwise in situ hydration energetics is essential to understand the mechanisms of water incorporation and the role of H 2 O uptake in transport properties.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Systematic Water Uptake Energetics of Yttrium-Doped Barium Zirconate—A High Resolution Thermochemical Study

et al. 2020

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“…47 A recent study on CO 2 and H 2 O coadsorption has shown preferential adsorption of H 2 O on BZY and indicated that the presence of H 2 O prevents the formation of a carbonate overlayer on BZY surfaces. 48 For applications with high CO 2 partial pressures due reforming of hydrocarbons, the presence of steam may therefore limit the BaCO 3 formation and the associated degradation processes. Further degradation studies should therefore take into account both CO 2 and H 2 O.…”

Section: Discussionmentioning

confidence: 99%

Surface reactivity and cation non-stoichiometry in BaZr_1−xY_xO_3−δ (x = 0–0.2) exposed to CO₂ at elevated temperature

et al. 2019

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“…Focusing on grain boundary segregation, another study substantiated the space-charge formation due to defect segregation [218]. Furthermore, co-adsorption of H 2 O and CO 2 study along with the space-charge attribute of BZO have shown that space-charge formation and adsorbate interaction contribute to de ning defect concentrations [219]. For a speci c study on defect chemistry and solubility of perovskites, DFT calculations have played an instrumental role.…”

Section: Theoretical Studies On Bzo Proton Conductormentioning

confidence: 97%

Recent progress in the experimental and theoretical studies on the barium zirconate proton conductors: A review

Hossain¹,

Biswas²,

Chanda³

et al. 2021

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There have been significant developments of solid-state-ion conducting energy materials and perovskite-based oxides those exhibit excellent proton conduction at intermediate temperatures. In contrast to high-temperature oxygen ion-conducting oxides or low-temperature proton-conducting polymers, perovskite oxides have obtained distinguished attention because of their diversified structural aspects and potential applications. Highly stable and conductive electrolytes with improved electrochemical and thermochemical properties are in great demand in numerous fields such as portable electronics and transport systems, energy storage, fuel cells, etc. This review focuses on recent development in the proton-conducting performance of BaZrO 3 (BZO) energy materials. This study aims to integrate the fundamentals of proton conducting BZO perovskites in the prospect of the recent development in materials science and computational engineering. Therefore, in the first half of this review, the basic overview of the BZO perovskites structure, fundamentals of working principles, fabrication, and processing methods underlying the successful development of these materials with superior performance is discussed. The second part principally concentrates on the significant improvement towards higher conductive BZO perovskite fabrication with the help of theoretical studies via density functional theory (DFT) based first-principles calculation and molecular dynamics (MD) simulation followed by the prominent applications in low-temperature solid oxide fuel cells. The presented information on in-depth analysis of the physical properties of barium zirconate from experimental and theoretical studies will guide aspirants in further conducting research in this field near future.

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Interplay between H₂O and CO₂ coadsorption and space-charge on Y-doped BaZrO₃ surfaces

Abstract: Crucial role of coadsorption, surface defects and subsurface space-charge on the surface chemistry of oxides is demonstrated by first-principles calculations.

Cited by 10 publications

References 32 publications

Systematic Water Uptake Energetics of Yttrium-Doped Barium Zirconate—A High Resolution Thermochemical Study

Systematic Water Uptake Energetics of Yttrium-Doped Barium Zirconate—A High Resolution Thermochemical Study

Surface reactivity and cation non-stoichiometry in BaZr_1−xY_xO_3−δ (x = 0–0.2) exposed to CO₂ at elevated temperature

Recent progress in the experimental and theoretical studies on the barium zirconate proton conductors: A review

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Interplay between H2O and CO2 coadsorption and space-charge on Y-doped BaZrO3 surfaces

Abstract: Crucial role of coadsorption, surface defects and subsurface space-charge on the surface chemistry of oxides is demonstrated by first-principles calculations.

Cited by 10 publications

References 32 publications

Systematic Water Uptake Energetics of Yttrium-Doped Barium Zirconate—A High Resolution Thermochemical Study

Systematic Water Uptake Energetics of Yttrium-Doped Barium Zirconate—A High Resolution Thermochemical Study

Surface reactivity and cation non-stoichiometry in BaZr1−xYxO3−δ (x = 0–0.2) exposed to CO2 at elevated temperature

Recent progress in the experimental and theoretical studies on the barium zirconate proton conductors: A review

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Interplay between H₂O and CO₂ coadsorption and space-charge on Y-doped BaZrO₃ surfaces

Surface reactivity and cation non-stoichiometry in BaZr_1−xY_xO_3−δ (x = 0–0.2) exposed to CO₂ at elevated temperature