Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe<sub>3</sub>O-Based MIL-Type Metal–Organic Frameworks: A Density Functional Theory Study
Jenny G. Vitillo, Laura Gagliardi
Abstract
O-based MOFs as highly defective materials. We expect these results to be of interest to the large community of scientists working on Fe(II)- and Fe(III)-based MOFs and related materials.
Topics & Concepts
ChemistryDensity functional theoryMoleculeCarbon monoxideMetal-organic frameworkAdsorptionMetalOxideBasis setInfrared spectroscopyPhysical chemistryInorganic chemistryCrystallographyComputational chemistryOrganic chemistryCatalysisMetal-Organic Frameworks: Synthesis and ApplicationsMagnetism in coordination complexesLanthanide and Transition Metal Complexes