dc.contributor.author
Anders, Jennifer
dc.contributor.author
Göritz, Fabian
dc.contributor.author
Loges, Anselm
dc.contributor.author
John, Timm
dc.contributor.author
Paulus, Beate
dc.date.accessioned
2023-01-06T15:04:31Z
dc.date.available
2023-01-06T15:04:31Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/37498
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-37212
dc.description.abstract
We performed density functional theory (DFT) calculations on binary and ternary oxo/fluoro crystals of the geochemical twin pair zirconium and hafnium to evaluate and compare their stabilities. This is the first DFT study on bulk ZrF4 or HfF4, as well as on a hypothetical ZrOF2 or HfOF2 bulk crystal. For α-MO2, β-MF4 and MOF2, we have found significantly higher cohesive energies for the respective hafnium species. This suggests a considerable gap in affinity toward fluorine and oxygen between the twin pair in the solid state. In agreement with experimental findings, this gap is slightly more pronounced for fluorine. This study is also the first to evaluate the theoretical, endothermic mono-hydroxylation of the respective fluorides or oxyfluorides to model the difference in affinity toward fluoride versus hydroxide. For these, we could also find a slight energetic preference for the hafnium compound.
en
dc.format.extent
17 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
geochemical twins
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.title
Stability of Hydroxo/Oxo/Fluoro Zirconates vs. Hafniates - A DFT Study
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.articlenumber
259
dcterms.bibliographicCitation.doi
10.3390/inorganics10120259
dcterms.bibliographicCitation.journaltitle
Inorganics
dcterms.bibliographicCitation.number
12
dcterms.bibliographicCitation.originalpublishername
MDPI
dcterms.bibliographicCitation.volume
10
dcterms.bibliographicCitation.url
https://doi.org/10.3390/inorganics10120259
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation
Fachbereich Geowissenschaften
refubium.affiliation.other
Institut für Chemie und Biochemie
refubium.affiliation.other
Institut für Geologische Wissenschaften
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
2304-6740