Theoretical Investigation of Fluorine-Specific Interactions in Condensed Metal Fluorides and Polyfluorine Anions (B06)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 387284271

In project B6|Paulus, the surface of the nickel anode in fluorination reactions under the influence of an electric field (Simon's process) is investigated quantum mechanically. In the course of this study, nickel atoms at the anode will be partially replaced by other metals (doping, alloying). In addition to structural changes, e.g. phase separation in the fluorides, electronic effects that influence the electrochemical potential used in the catalysis are also investigated.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1349: Fluorine-Specific Interactions: Fundamentals and Functions
• Applicant Institution: Freie Universität Berlin
• Project Head: Professorin Dr. Beate Paulus