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Combining Theory and Experiment to Characterize the Voltammetric Behavior of Nickel Anodes in the Simons Process
Author(s) -
Mattsson Stefan,
Senges Gene,
Riedel Sebastian,
Paulus Beate
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202000881
Subject(s) - nickel , anode , electrochemistry , fluoride , density functional theory , materials science , process (computing) , inorganic chemistry , chemistry , computational chemistry , chemical engineering , chemical physics , electrode , metallurgy , computer science , engineering , operating system
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. NiF 2 is believed to form a passivating layer at low potentials. The calculations show that a potential of +3.1 V is required to oxidize surface Ni 2+ centers to Ni 3+ . This is in good agreement with the measured anodic peak at +3.57 V.