Density functional study on the CO oxidation reaction mechanism on MnN₂-doped graphene.

ABSTRACT: The CO oxidation mechanisms over three different MnN₂-doped graphene (MnN₂C₂: MnN₂C₂-hex, MnN₂C₂-opp, MnN₂C₂-pen) structures were investigated through first-principles calculations. The vacancy in graphene can strongly stabilize Mn atoms and make them positively charged, which promotes O₂ activation and weakens CO adsorption. Hence, CO oxidation activity is enhanced and the catalyst is prevented from being poisoned. CO oxidation reaction (COOR) on MnN₂C₂ along the Eley-Rideal (ER) mechanism and the Langmuir-Hinshelwood (LH) mechanism will leave one O atom on the Mn atom, which is difficult to react with isolated CO. COOR on MnN₂C₂-opp alo

SUBMITTER: Luo M 

PROVIDER: S-EPMC9055664 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature