Dissolution of Alumina in Cryolite Melts: A Conceptual DFT Study

Authors

ALİMET SEMA ÖZEN
ZEHRA AKDENİZ

DOI

10.55730/1300-0101.2729

Abstract

Interactions between alumina and cryolite clusters were investigated using chemical reactivity descriptors based on Conceptual DFT such as global hardness, $\eta$, global softness, $S$, fukui functions, $f$, and local softness, $s$. Hard and Soft Acids and Bases (HSAB) Principle was applied for identifying clusters that are most likely to interact with alumina, Al$_2$O$_3$. Local reactivity descriptors were employed to predict the most probable regions of interaction within the cluster.

Keywords

Cryolite-Al 2O3, charged clusters, DFT, Fukui functions

First Page

228

Last Page

238

Recommended Citation

ÖZEN, ALİMET SEMA and AKDENİZ, ZEHRA (2022) "Dissolution of Alumina in Cryolite Melts: A Conceptual DFT Study," Turkish Journal of Physics: Vol. 46: No. 6, Article 7. https://doi.org/10.55730/1300-0101.2729
Available at: https://journals.tubitak.gov.tr/physics/vol46/iss6/7