Adsorption of Sc on the Surface of Kaolinite (001): A Density Functional Theory Study.
adsorption
density functional theory
kaolinite
rare earth
scandium
Journal
Materials (Basel, Switzerland)
ISSN: 1996-1944
Titre abrégé: Materials (Basel)
Pays: Switzerland
ID NLM: 101555929
Informations de publication
Date de publication:
29 Jul 2023
29 Jul 2023
Historique:
received:
23
06
2023
revised:
12
07
2023
accepted:
24
07
2023
medline:
12
8
2023
pubmed:
12
8
2023
entrez:
12
8
2023
Statut:
epublish
Résumé
The adsorption behavior of Sc on the surface of kaolinite (001) was investigated using the density functional theory via the generalized gradient approximation plane-wave pseudopotential method. The highest coordination numbers of hydrated Sc3+, ScOH2+, and ScOH2 + species are eight, six, and five, respectively. The adsorption model was based on ScOH2H2O5+, which has the most stable ionic configuration in the liquid phase. According to the adsorption energy and bonding mechanism, the adsorption of Sc ionic species can be categorized into outer layer and inner layer adsorptions. We found that the hydrated Sc ions were mainly adsorbed on the outer layer of the kaolinite (001)Al-OH and (00-1)Si-O surfaces through hydrogen bonding while also being adsorbed on the inner layer of the deprotonated kaolinite (001)Al-OH surface through coordination bonding. The inner layer adsorption has three adsorption configurations, with the lying hydroxyl group (O
Identifiants
pubmed: 37570051
pii: ma16155349
doi: 10.3390/ma16155349
pmc: PMC10419994
pii:
doi:
Types de publication
Journal Article
Langues
eng
Subventions
Organisme : National Natural Science Foundation of China
ID : U2002215
Organisme : Yunnan Provincial Science and Technology Department
ID : 202001AU070007
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