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

Abstract

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.