Molecular Dynamics Simulation For Barium Zirconate Proton Conducting Oxide Energy Materials: A Mini Review

Abstract

Barium zirconate (BaZrO3 or BZO) is a proton conducting perovskite material with a wide range of uses, including protonic ceramic fuel cells, electrolyzers, and catalytic membrane reactors that operate at temperatures ranging from 873 to 1073 K. A large number of experimental repertoires have established desired manipulations of structural and thermodynamic parameters such as grain size, sintering, etc. However, atomistic simulation studies such as molecular dynamics (MD) and density functional theory (DFT) have complemented the experimental findings and provided critical insight into proton conducting mechanism, electron hopping mechanism, and so on. Therefore, to comprehend proton conducting mechanism in atomic resolution, considering the MD works is necessary. It will not only pave the pathway for further improvement of proton conducting maneuvers but also facilitate regulating critical parameters at nanoscale. In this regard, this review work briefly reports the insights obtained from MD studies on BZO.