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

Journal of Molecular Modeling
Sadegh Sadeghi, Mitra Amani

Abstract

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

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