Co-doped triel-pnicogen graphene as metal-free catalyst for CO oxidation: Role of multi-center covalency.

摘要: Third and fifth group atoms, named triel pnicogen, respectively, were used for graphene doping. AlP AlN structures selected as co-doped graphene-based catalysts. The electronic structure catalytic properties of binary AlN, investigated through density functional theory (DFT). Results show that the strictly enhances oxygen reactivity compared to one. CO oxidation on sheets is mainly done Eley–Rideal mechanism follows: CO + O2➔CO2 + Oads CO + Oads➔ CO2. reaction paths over AlP-co-doped have revealed they can be regarded competent catalyst in presence O2. Mechanistically, both catalysts are appropriately active first step while second too hard do regarding multi-center covalency character between O2 hence its efficiency significantly lower sheet. Thus, substitution a C-C bond with Al-N an effective way design oxidation.