Adsorption mechanism of the N<sub>2</sub> and NRR intermediates on oxygen modified MnN<sub>4</sub>–graphene layers – a single atom catalysis perspective
A.E. Genç, Ionut Trancă
Abstract
In the present work the adsorption of N 2 and the nitrogen reduction reaction (NRR) intermediates have been investigated on oxygen modified MnN x O y ( x + y = 4, x ≠ 0)/graphene layers through periodic density functional theory calculations.
Topics & Concepts
GrapheneAdsorptionDensity functional theoryCatalysisChemistryOxygenNitrogenReaction mechanismAtom (system on chip)Inorganic chemistryPhysical chemistryComputational chemistryMaterials scienceNanotechnologyOrganic chemistryComputer scienceEmbedded systemAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactionsCatalytic Processes in Materials Science