Characterizing chemical stability and proton conductivity of B-site doped barium hafnate (BaHfO3) and barium stannate (BaSnO3) with first principles modeling

Kang, Sung Gu; Sholl, David S.

doi:10.1016/j.jallcom.2016.09.221

Cited by 25 publications

(3 citation statements)

References 31 publications

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“…Ideally, proton‐conducting perovskites should have high chemical stabilities and proton conductivities in many applications. Various doping strategies have been employed to improve the proton conductivities and chemical stabilities of host perovskites . Impurities could be introduced into the ABO 3 perovskite structure at the A‐site, B‐site, or simultaneously at both sites.…”

Section: Introductionmentioning

confidence: 99%

First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO₃ (M=K, Rb, and Cs)

Kang

Sholl

2017

J Am Ceram Soc

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First-principles calculations were carried out to examine the chemical stability and proton conductivity of A-site-doped BaZrO 3 . In a previous study, we investigated these two properties of B-site-doped BaZrO 3 . [RSC Adv. 3 [10] 3333-3341 (2013)] Here, we investigated BaZrO 3 doped with K, Rb, and Cs at A-sites. We found that K-doped BaZrO 3 showed the highest proton conductivity and chemical stability among the examined A-site dopants with respect to the carbonate formation reaction. Remarkably, there is a lack of a trade-off relationship between chemical stability and proton conductivity in A-site-doped BaZrO 3 .

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Section: Introductionmentioning

confidence: 99%

First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO₃ (M=K, Rb, and Cs)

Kang

Sholl

2017

J Am Ceram Soc

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“…Preliminary studies appear to validate this finding. Y-doped BaHfO 3 , appears to exhibit good proton transport properties. Similarly, cubic perovskite structures of BaTiO 3 stabilized through acceptor doping with Sc or In atoms , exhibits higher proton conductivity compared to those of other structural polymorphs.…”

Section: Resultsmentioning

confidence: 99%

Defect Genome of Cubic Perovskites for Fuel Cell Applications

et al. 2017

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Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this work, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defects (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.

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“…FP calculations suggested that different types of doping affect the proton conduction signi cantly in a different manner. For example, B-site doped BZO shows that Ga-doping provides the highest chemical stability, whereas La-doping leads the maximum proton conduction [59,174]. This section highlights how DFT studies contribute to extract critical insight regarding BZO in appropriate detail.…”

Section: Theoretical Studies On Bzo Proton Conductormentioning

confidence: 99%

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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Characterizing chemical stability and proton conductivity of B-site doped barium hafnate (BaHfO3) and barium stannate (BaSnO3) with first principles modeling

Cited by 25 publications

References 31 publications

First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO₃ (M=K, Rb, and Cs)

First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO₃ (M=K, Rb, and Cs)

Defect Genome of Cubic Perovskites for Fuel Cell Applications

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

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Characterizing chemical stability and proton conductivity of B-site doped barium hafnate (BaHfO3) and barium stannate (BaSnO3) with first principles modeling

Cited by 25 publications

References 31 publications

First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO3 (M=K, Rb, and Cs)

First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO3 (M=K, Rb, and Cs)

Defect Genome of Cubic Perovskites for Fuel Cell Applications

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

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First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO₃ (M=K, Rb, and Cs)

First‐principles investigation of chemical stability and proton conductivity of M‐doped BaZrO₃ (M=K, Rb, and Cs)