Computational Screening of First-Row Transition-Metal Based Alloy Catalysts─Ligand Induced N<sub>2</sub> Reduction Reaction Selectivity
Arunendu Das, Shyama Charan Mandal, Akhil S. Nair, Biswarup Pathak
Abstract
nanocluster. Surface alloying with late TMs (Co, Ni, Cu) shows an improved NRR activity, whereas the low exchange current density observed for Fe-Co indicates less HER activity among them. Considering various governing factors, Fe-based alloys with Co (Fe-Co) showed enhanced overall performance compared to the periodic surface as well as other pure iron-based structures previously reported. Therefore, the iron-alloy based structured catalysts may also provide more opportunities in the future for enhancing NRR performance via electrochemical reduction pathways.
Topics & Concepts
SelectivityTransition metalCatalysisReduction (mathematics)Ligand (biochemistry)MetalMaterials scienceChemistryMetallurgyOrganic chemistryMathematicsReceptorGeometryBiochemistryAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials ScienceHydrogen Storage and Materials