Dissolution of alumina in cryolite melts: a conceptual DFT study

Özen A. S., Akdenız Z.

Turkish Journal of Physics, cilt.46, sa.6, ss.228-238, 2022 (ESCI) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 46 Sayı: 6
  • Basım Tarihi: 2022
  • Doi Numarası: 10.55730/1300-0101.2729
  • Dergi Adı: Turkish Journal of Physics
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, Academic Search Premier, Compendex, INSPEC, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.228-238
  • Anahtar Kelimeler: charged clusters, Cryolite-Al2O3, DFT, Fukui functions
  • Marmara Üniversitesi Adresli: Hayır

Özet

Interactions between alumina and cryolite clusters were investigated using chemical reactivity descriptors based on conceptual DFT such as global hardness, η, 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, Al2O3. Local reactivity descriptors were employed to predict the most probable regions of interaction within the cluster.