Combining Theory and Experiment to Characterize the Voltammetric Behavior of Nickel Anodes in the Simons Process.

The Simons process, otherwise known as the electrochemical fluorination (ECF) method, is widely used in industry to electrolytically synthesize chemicals for various purposes. Even to this day, the exact mechanism of the ECF reaction remains unknown, but is believed to involve the formation of an anodic nickel fluoride film with highly oxidized nickel centers. In this study, experiments and density functional theory calculations are combined to characterize the initial anodic peak occurring at potentials typically required in an ECF cell.

A theoretical study on the binding and electrolytic splitting of hydrogen fluoride on Ni(111) and Ni(211).

The Simons process is widely used in the production of fluorinated organic molecules. It is believed to proceed through the electrochemical fluorination of a Ni anode using hydrogen fluoride (HF), forming an amorphous nickel fluoride film of unknown chemical structure NixFy. By using periodic density functional theory calculations, we describe the initial binding of HF to the Ni(111) and (211) surfaces in terms of binding energies and mechanisms.

Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF (M = Ti-Ni) in the Solid State.

We employ density functional theory with Hubbard U correction or hybrid functionals to study the series of magnetic 3d metal trifluorides MF (M = Ti-Ni). Experimental lattice parameters are reproduced with an error margin of 0.5%-4.

The Crystal Structure of α-F : Solving a 50 Year Old Puzzle Computationally.

The cohesive energy of α-fluorine, with C2/c space group symmetry, was calculated at benchmark quality by applying the method of increments. The known experimental X-ray structure data needed to be refined, since the reported intramolecular bond length was unrealistically large. At the CCSD(T) level, including corrections for zero-point energy, the basis set superposition error, and extrapolated to the complete basis set limit, a cohesive energy of -8.