Elucidating the Structural Similarities between Fe-Mo Sulfide Clusters Encapsulated in the Micropores of NaY Zeolite and the FeMo-cofactor o

Preparation of transition metal sulfide clusters that mimic the active site in nitrogenase enzyme is an exciting concept for the development of new classes of functionalized and catalytically active materials. Following this concept we have synthesized a novel material consisting of well defined Fe-Mo sulfide clusters encapsulated in the microporous framework of NaY zeolite. We propose to investigate the structural and electronic properties of Fe and Mo in these clusters by high energy resolution fluorescence detected XAS, valence-to-core XES, and EXAFS measurements. The results will be complemented by detailed density functional theory calculations and a multitude of state-of-the-art spectroscopic techniques to confirm if these structures are similar to their analogues in the nitrogenase enzymes. This study will elaborate the benefits of adapting and mimicking nature to obtain novel functionalized catalytic materials with versatile catalytic applications.