Exploration of Electronic and Magnetic Properties of Ceria for Applications of Microwave Assisted Catalysis

Ceria (CeO₂) is a widely studied material for many catalytic reactions that can enable the transition to a clean energy economy. Notable examples of these reactions include ammonia synthesis and hydrogen production through water-splitting. Researchers at NETL have developed a world class capability to study how to enhance catalytic reactions, such as these, through the application of microwaves. Microwave catalysis has been shown to increase reaction rates, lower activation temperatures, and enhance product selectivity for certain reactions. Converting an industrial process that is conventionally driven by heat to one driven by microwave radiation can also help to electrify these reactions. This reduces reliance on the combustion of fossil fuels to drive these reactions and with cleanly generated electricity reduces greenhouse gas emissions. This study focuses on characterizing how vacancies and other dopants influence the electronic and magnetic properties of ceria and exploring the potential mechanisms by which these properties affect or control its catalytic behavior under microwave radiation. By examining ceria’s electronic response to external electromagnetic fields, specifically magnetic fields within the microwave range, the work aims to uncover insights into how microwaves might optimize catalytic effects. The study also includes a comparative analysis of different functionals to refine understanding of ceria’s electronic behavior and catalytic efficacy in these applications.