Reactivity of diamanes against oxidation: A DFT study

KAYA S., Dua H., Sarkar U., Demin V. A., Kvashnin A. G.

Chemical Physics, cilt.571, 2023 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 571
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.chemphys.2023.111916
  • Dergi Adı: Chemical Physics
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: 2D structures, Diamanes, Oxidation resistance
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Diamanes, ultrathin diamond films represent a very promising class of two-dimensional carbon materials that attracts attention due to broad potential applications starting from sensing and optics and finishing with mechanical applications. We investigate here the ability of diamanes with hydrogenated and fluorinated surfaces to confront the oxidation by performing the density functional calculations. Simulation of adsorption of atomic and molecular oxygen shows the greater oxidation resistance of fluorinated diamanes in comparison with hydrogenated ones making these 2D materials promising for various applications where intensive oxidation is present.