Mechanistic Insight into the Catalytic NO Oxidation by the MIL-100 MOF Platform: Toward the Prediction of More Efficient Catalysts
Pengbo Lyu, Guillaume Maurin
Abstract
Through density functional theory calculations, we unravel a microscopic picture of the catalytic NO oxidation activity of the MIL-100 MOF platform. By systematically varying the nature of the coordinatively unsaturated metal sites (Al, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Zn, Ru), we demonstrate the relative energy of the metal–oxygen intermediate species to be a reliable descriptor to anticipate the catalytic activity of this family of MOFs. These conclusions are first validated by experimental data on MIL-100(Fe)/MIL-100(Fe,Mn) and further used as guidelines to develop a ruthenium-based MIL-100 with even better catalytic performance.
Topics & Concepts
CatalysisDensity functional theoryRutheniumMetalOxygenMetal-organic frameworkChemistryCatalytic oxidationMaterials scienceChemical engineeringInorganic chemistryComputational chemistryPhysical chemistryOrganic chemistryEngineeringAdsorptionMetal-Organic Frameworks: Synthesis and ApplicationsCatalytic Processes in Materials ScienceMagnesium Oxide Properties and Applications