Electronic and energy descriptors for SACs as tri-functional catalysts towards urea formation and unveiling the C–N coupling mechanism
Narad Barman, Chiranjib Majumder, Ranjit Thapa
Abstract
TM single atom catalysts enable efficient CO 2 and NO 2 − co-reduction with suppressed HER. DFT screening of 30 electronic parameters identified a predictive descriptor strongly correlated with C–N coupling and ureas formation.
Topics & Concepts
Atomic orbitalChemistryCatalysisUreaMolecular orbitalAtom (system on chip)Chemical physicsComputational chemistryCoupling (piping)Electronic effectAdsorptionElectrochemistryLimitingOrbital overlapMetalElectronic structureTransition metalInorganic chemistryPhotochemistryMechanism (biology)Reaction mechanismPhysical chemistryAmmonia Synthesis and Nitrogen ReductionCO2 Reduction Techniques and CatalystsEnvironmental remediation with nanomaterials