Computational screening of two-dimensional conductive metal–organic frameworks as electrocatalysts for the nitric oxide reduction reaction
Man Qiao, Ye Yue, Jiachi Xie, Dongdong Zhu
Abstract
Through a “four-step” screening strategy, Mo 3 (C 6 O 6 ) 2 is selected from 25 2D c-MOFs as the NORR electrocatalyst, which has a low limiting potential of −0.20 V, as well as strong capability to suppress competing H 2 , N 2 , and N 2 O formation.
Topics & Concepts
ElectrocatalystLimitingReduction (mathematics)Metal-organic frameworkNitric oxideOxideMetalLimiting currentMaterials scienceInorganic chemistryElectrical conductorChemistryElectrochemistryCombinatorial chemistryNanotechnologyPhysical chemistryMetallurgyElectrodeOrganic chemistryComposite materialEngineeringMathematicsAdsorptionMechanical engineeringGeometryAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesMetal-Organic Frameworks: Synthesis and Applications