Tantalum based single, double, and triple atom catalysts supported on g-C<sub>2</sub>N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation
Anjumun Rasool, Insha Anis, Mudit Dixit, Ashakiran Maibam, Afshana Hassan, Saïlaja Krishnamurty, Manzoor Ahmad Dar
Abstract
Density functional theory simulations demonstrate that single and triple Ta-atom catalysts anchored to C 2 N monolayer act as superior catalysts for the nitrogen reduction reaction via alternating and distal pathways.
Topics & Concepts
MonolayerCatalysisDensity functional theoryNitrogen atomAtom (system on chip)NitrogenTantalumReduction (mathematics)ChemistryOxygen reduction reactionMaterials scienceComputational chemistryPhysical chemistryNanotechnologyRing (chemistry)Organic chemistryComputer scienceElectrochemistryGeometryElectrodeEmbedded systemMathematicsAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials ScienceAdvanced Photocatalysis Techniques