Dr. Sara Mason
Brookhaven National Laboratory
Center for Funtional Nanomaterials
Friday, October 18, 2024
12:00 Noon
Room 120 – Meyerhoff Chemistry Building
Host: Dr. Joe Bennett
“Unlocking Actinide Building Blocks for Materials Innovation”
Interactions between uranium and material building blocks hold key the power for unlocking advances in energy production, waste management, and medical applications. Delving into unexplained aspects of uranium coordination chemistry enhances our abilities in these critical fields, while challenging current scientific models. Venturing further in the actinide series to neptunium, complexities in oxidation state and bonding push the boundaries of both theory and experiment. Our studies reveal how 3D hydrogen bonding networks significantly influence the stability and properties of uranium and neptunium compounds. Herein, we employ a combined DFT and thermodynamics approach that results in calculated formation enthalpies that match those obtained through isothermal acid calorimetry. A hydrogen bonding projection scheme combined with charge partitioning analysis delineates the collective impact of 3D hydrogen bonding trends in formation enthalpies, showcasing the relevance of coordination chemistry in materials design. Lastly, computational vibrational analysis aids in interpreting experimental Raman spectroscopy, further detailing tunability of the central actinyl unit to the coordination environment. Examples are discussed in terms of [UO2X4]2- (X = Cl- or Br-) based hybrid materials with organic cations and the hydrogen bond network of (C4H12N2)2[UO2Cl4(H2)]Cl2.By identifying structural descriptors, we can now rationalize stable phases and their behaviors. These findings provide a foundation for designing new materials with tailored properties, contributing to more efficient energy solutions and advanced materials for nuclear science.