A comparative DFT study of CO oxidation on BN and AlN doped graphene

Carbon monoxide mainly causing serious problems for environmental and catalyst systems.Oxidation of CO to CO2 is an effective way to reduce these problems. In this work, the graphene substrate was doped with different atoms targeting the CO oxidation. Third group atoms Boron B and Aluminum Al and fifth group atoms N were used for graphene dopping and the final catalysts were BN and AlN doped structures. The electronic structure and catalytic properties of binary BN, AL-doped graphene were investigated through density functional theory DFT. Results show that the AlN doped graphene strictly activates the oxygen reactivity compared to BN one. The activation energy of CO oxidation on AlN is done through Eley-Rideal mechanism as follows: CO O2 → CO2 Oads, the energy value is about 2.58 kcal mol-1. Also, the second oxidation step is occurred through the adsorption of oxygen on AlN doped graphene with no energy barrier. Thus, the substitution of a C-C bond with Al-N is an effective way to design the graphene based catalysts for CO oxidation.