An Introductory Primer for Modeling Atomically Dispersed Catalysts using Density Functional Theory

Recognizing the continuing popularity of atomically dispersed (also called “single atom”) catalysts and the central role played by theory and modeling in understanding these materials, the overall goal of this Chapter is to provide an introductory primer for early-stage graduate students entering this exciting research domain. By providing a scientific overview of a few key publications from our group and others, this Chapter aims to explain and contextualize the research philosophy underlying each study. Specifically, we emphasize the importance of the three Ms (the Method, the Model(s), and the Metrics) as the foundation for high-fidelity computational investigations of atomically dispersed catalysts. Although written with an early career “theory student” in mind, this Chapter provides a useful (but not exhaustive) overview of the capabilities and limitations of the current approaches within computational catalysis. We hope that the core concepts and the research philosophy discussed in this Chapter will also be relevant for experimentalists that frequently collaborate with theoreticians within the catalysis science community.