dc.contributor.author
Mattsson, Stefan
dc.contributor.author
Senges, Gene
dc.contributor.author
Riedel, Sebastian
dc.contributor.author
Paulus, Beate
dc.date.accessioned
2020-08-28T09:20:39Z
dc.date.available
2020-08-28T09:20:39Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/28135
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-27885
dc.description.abstract
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. NiF2 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 Ni2+ centers to Ni3+. This is in good agreement with the measured anodic peak at +3.57 V.
en
dc.format.extent
6 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by-nc/4.0/
dc.subject
cyclic voltammetry
en
dc.subject
electrocatalysis
en
dc.subject
fluorination
en
dc.subject
nickel fluorides
en
dc.subject
quantum-chemical calculations
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.title
Combining theory and experiment to characterize the voltammetric behavior of nickel anodes in the Simons process
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.doi
10.1002/chem.202000881
dcterms.bibliographicCitation.journaltitle
Chemistry - a European journal
dcterms.bibliographicCitation.number
47
dcterms.bibliographicCitation.pagestart
10781
dcterms.bibliographicCitation.pageend
10786
dcterms.bibliographicCitation.volume
26
dcterms.bibliographicCitation.url
https://doi.org/10.1002/chem.202000881
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation.other
Institut für Chemie und Biochemie / Physikalische und Theoretische Chemie
refubium.funding
DEAL Wiley
refubium.note.author
Die Publikation wurde von der Freien Universität Berlin finanziert.
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.issn
0947-6539
dcterms.isPartOf.eissn
1521-3765