High Temperature Stability of BaZrO<sub>3</sub>: An Ab Initio Thermodynamic Study

Raja, Nadarajan; Murali, D.; Posselt, M.; Satyanarayana, S. V. M.

doi:10.1002/pssb.201700398

Cited by 5 publications

(2 citation statements)

References 34 publications

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“…The interference of CO 2 with the host composition weakens the microstructure which curtails the mechanical strength. Additionally, BaZrO 3 demonstrates high chemical stability at elevated temperatures due to low diffusivity of the oxygen vacancy induced by phonon contributions to the free migration energy. , Nevertheless, there still prevails a tendency for residue formation and lattice variations which lead to an unintended and unfavorable structural phase transition.…”

Section: Impact Of Acceptor Dopant On Perovskite Type Bazro3 Proton C...mentioning

confidence: 99%

Technological Challenges and Advancement in Proton Conductors: A Review

Vignesh

Rout

2023

Energy Fuels

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Proton conductors (PCs) are multifunctional perovskite materials with structural, electrical, and chemical compatibilities that serve as principal components in proton conducting solid oxide fuel cells (PC-SOFC). The synergetic advantages of PC-SOFC dominate lucrative applications of conventional SOFC. However, adequate advantages accompany certain key limitations in PCs. The inverse interplay between proton conductivity and chemical stability are two broader challenges which demonstrate a clear trade-off. As a consequence, different reactive constituents within the host BaCeO 3 and BaZrO 3 PCs enforce the gradient in chemical stability under diverse atmospheres, while altered charge chemistry and structural perturbations escalate the activation barrier and impose reduced proton conductivity. Such occurrences are more pronounced in acceptor-doped PCs. Although material engineering via acceptor defect substitutions assists protonation and charge dynamics, on the other hand, it provokes novel challenges (proton trapping effect) at a higher dopant volume fraction beyond the threshold. The principal entropy among chemical and electrophysical parameters is proportionally associated with dopant-incorporated subcategorical material limitations. In this study, a compilation of factors responsible for structural and electrophysical diversities as a consequence of compositional-induced symmetry variations is highlighted with a plausible conclusion and future research perspectives for smart and advanced energy applications.

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Section: Impact Of Acceptor Dopant On Perovskite Type Bazro3 Proton C...mentioning

confidence: 99%

Technological Challenges and Advancement in Proton Conductors: A Review

Vignesh

Rout

2023

Energy Fuels

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“…Also, alkali metals (Na, K, Rb, and Cs) were found to be e cient acceptor dopants in BZO because of its comparable or lower energy barriers for proton transport than that of Y-dopants, which suggest an unlike DFT study [178]. Speci cally, the high-temperature attribute of BZO has been addressed in multiple studies, which show that BZO is impressively stable at high temperatures due to phonon contributions [224,225], which further validates its applicability in such a eld. Interestingly, the DFT study has explored a novel structural aspect, is the electrostatic potential of BZO in its doped state.…”

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

Preprint

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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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