Spin State of Single-Atom Alloy Catalysts and Its Effect on Chemical Properties

Catalysts are crucial for developing energy efficient chemical processes and clean energy technologies. Single-atom alloys (SAAs), which are bimetallic alloys where one metal is introduced as isolated atoms into another metal, have emerged as promising catalysts for a number of important reactions. However, while the spin state (i.e., magnetism) of SAAs has been shown to play an important role in influencing their reactivity, this effect is not well understood. Thus, to harness the full potential of SAAs and effectively perform rational design, it is imperative to understand how their chemical properties are affected by their spin states. More broadly, SAAs exhibit unique electronic structures and spin states, making them excellent platforms for fundamental studies of the relationship between magnetism and chemical reactivity. Therefore, this research will involve a comprehensive computational examination of hydrogen adsorption on SAAs at various spin states, to determine the extent of spin's influence on chemical reactivity and the underlying causes behind it. Additionally, we will investigate why some SAAs exhibit nonzero spin states while others do not. This strong understanding of spin's role in SAA reactivity will aid in tailoring SAAs as catalysts for a wide range of applications.