Invited Paper AC+MI+SA+SU-MoM5
Understanding Surface Chemistry of f-element Oxides using First-principle Methods

Monday, October 30, 2017, 9:40 am, Room 22

Interfacial chemistry for f-element materials is critical for nuclear waste management and to address the environmental concerns associated with actinides. Cerium is often used as a surrogate for more radioactive actinide elements for thorough characterization using advanced spectroscopic techniques. Herein, we will present recent progress in characterizing interfacial interactions of ligands with CeO₂ and ThO₂ in both surface and nanoparticle forms. We will demonstrate how the synergy between theory and experiment has accelerated the progress in this field. The theoretical results are validated by spectroscopic characterizations. A better molecular-level understanding of the interfacial chemistry including coordination, energetics and reaction mechanisms will pave the way to a better strategy for waste management and environment remediation.