Deciphering the Role of Oxygen in Materials for Heterogeneous Catalysis and Energy Storage: A Dive into the Oxygen K-Edge

Understanding the structural and electronic properties of oxygen in materials is critical for advancing various technological applications, particularly in catalysis and energy storage. Oxygen species play a pivotal role in mediating reactions within metal-oxide systems, significantly influencing the reactivity and stability of catalysts. Insight into the electronic structure of oxygen, comprising hybridization and bonding with transition metals, provides a deeper understanding of catalytic processes and the efficiency of electrocatalysts. Additionally, oxygen’s involvement in electrochemical processes within batteries, particularly through anionic redox reactions, underscores its importance in developing efficient energy storage solutions. This review focuses on the use of two empirical parameters in O K-edge simulations, offering a guide on simulating observed O spectra for solid oxides. By bridging experimental fingerprints with theoretical approaches, an in-depth understanding of the spectra is provided. First, the theory defining the empirical parameters of the FDMNES code, “ dilatorb ” and “ screening, ” is presented. Then, the importance of studying the O K-edge is highlighted through a discussion of selected case studies. This highlights the essential role of oxygen K-edge experiments and simulations in advancing the understanding of catalytic and energy storage processes. By providing detailed insights into the electronic structure, bonding, and real-time transformations in (electro)catalysts, these techniques make significant contributions to material design and optimization.