Article: Investigating the Influence of Impurity Defects on the Adsorption Behavior of Hydrated Sc
Materials (Basel, Switzerland)
2024 Volume 17, Issue 3
Abstract: In natural kaolinite lattices, Al3+ can potentially be substituted by cations such as Mg2+, Ca2+, and Fe3+, thereby influencing its adsorption characteristics towards rare earth elements like Sc3+. Density functional theory (DFT) has emerged as a crucial ...
Abstract | In natural kaolinite lattices, Al3+ can potentially be substituted by cations such as Mg2+, Ca2+, and Fe3+, thereby influencing its adsorption characteristics towards rare earth elements like Sc3+. Density functional theory (DFT) has emerged as a crucial tool in the study of adsorption phenomena, particularly for understanding the complex interactions of rare earth elements with clay minerals. This study employed DFT to investigate the impact of these three dopant elements on the adsorption of hydrated Sc3+ on the kaolinite (001) Al-OH surface. We discerned that the optimal adsorption configuration for hydrated Sc3+ is Sc(H2O)83+, with a preference for adsorption at the deprotonated O |
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Language | English |
Publishing date | 2024-01-26 |
Publishing country | Switzerland |
Document type | Journal Article |
ZDB-ID | 2487261-1 |
ISSN | 1996-1944 |
ISSN | 1996-1944 |
DOI | 10.3390/ma17030610 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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