Understanding and Design of Interstitial Oxygen Conductors

Authors

Jun Meng

Categories

Abstract

Highly efficient oxygen active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy mediated oxygen ion conductors have long been the focus of research, they are limited by high migration barriers at intermediate temperatures, which hinder their practical applications. In contrast, interstitial oxygen conductors exhibit significantly lower migration barriers enabling faster ionic conductivity at lower temperatures. This review systematically examines both well established and recently identified families of interstitial oxygen ion conductors, focusing on how their unique structural motifs such as corner sharing polyhedral frameworks, isolated polyhedral, and cage like architectures, facilitate low migration barriers through interstitial and interstitialcy diffusion mechanisms. A central discussion of this review focuses on the evolution of design strategies, from targeted donor doping, element screening, and physical intuition descriptor material discovery, which leverage computational tools to explore vast chemical spaces in search of new interstitial conductors. The success of these strategies demonstrates that a significant, largely unexplored space remains for discovering high performing interstitial oxygen conductors. Crucial features enabling high performance interstitial oxygen diffusion include the availability of electrons for oxygen reduction and sufficient structural flexibility with accessible volume for interstitial accommodation. This review concludes with a forward looking perspective, proposing a knowledge driven methodology that integrates current understanding with data centric approaches to identify promising interstitial oxygen conductors outside traditional search paradigms.