Activation of NO2 by Modifying the Porphyrin Unit with Oxygen in a MnN4 Graphene Layer

Emre Genç A., KÜÇÜK H., Akça A.

ChemistrySelect, cilt.8, sa.12, 2023 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 8 Sayı: 12
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1002/slct.202204305
  • Dergi Adı: ChemistrySelect
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier
  • Anahtar Kelimeler: Bader topological analysis, crystal orbital bond index (COBI), crystal orbital Hamilton population (COHP), nitrogen dioxide activation, small molecule activation
  • Gazi Üniversitesi Adresli: Evet

Özet

In this article, the activation of N−O bonds in NO2 molecules has been investigated by Density Functional Theory (DFT) calculations. Considering the graphene-based MnN4 layer, nitrogen atoms in the porphyrin unit were sequentially replaced with oxygen atoms to create different MnNmOn/G (m+n=4 and 1