Theoretical investigation on hydrogenation of dinitrogen triggered by singly dispersed bimetallic sites
Xuelu Ma, Yue Yang, Le-Min Xu, Hai Xiao, Wenzhi Yao, Jun Li
Abstract
By first-principles calculations, the singly dispersed bimetallic site, Pd 1 Co 4 /CoO x SCC, is proposed to exhibit superior charge buffer capacity towards thermal dinitrogen hydrogenation based on a superimposed evaluation strategy.
Topics & Concepts
Bimetallic stripCharge (physics)CatalysisMaterials scienceChemical engineeringThermalChemistryCombinatorial chemistryOrganic chemistryThermodynamicsPhysicsQuantum mechanicsEngineeringAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials ScienceNanomaterials for catalytic reactions