title: A Comparative Study of CO Oxidation on Nitrogen- and Phosphorus-Doped Graphene.
abstract: The geometry, electronic structure, and catalytic properties of nitrogen- and phosphorus-doped graphene (N-/P-graphene) are investigated by density functional theory calculations. The reaction between adsorbed O2 and CO molecules on N- and P-graphene is comparably studied via Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. The results indicate that a two-step process can occur, namely, CO+O2 →CO2 +Oads and CO+Oads →CO2 . The calculated energy barriers of the first step are 15.8 and 12.4 kcal mol(-1) for N- and P-graphene, respectively. The second step of the oxidation reaction on N-graphene proceeds with an energy barrier of about 4 kcal mol(-1) . It is noteworthy that this reaction step was not observed on P-graphene because of the strong binding of Oads species on the P atoms. Thus, it can be concluded that low-cost N-graphene can be used as a promising green catalyst for low-temperature CO oxidation.
authors.affiliation: Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran. esrafili@maragheh.ac.ir.
authors.forename: Mehdi D
authors.initials: MD
authors.lastname: Esrafili
authors.affiliation: Faculty of Chemistry, Iran University of Science and Technology, Tehran, Iran.
authors.forename: Ramin
authors.initials: R
authors.lastname: Mohammad-Valipour
authors.affiliation: Faculty of Chemistry, Iran University of Science and Technology, Tehran, Iran.
authors.forename: Seyed Morteza
authors.initials: SM
authors.lastname: Mousavi-Khoshdel
authors.affiliation: Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran.
authors.forename: Parisa
authors.initials: P
authors.lastname: Nematollahi
keywords: CO oxidation; DFT; catalysis; computational chemistry; graphene