Synthesize and characterize MOF-based catalysts, guided by FLO-SIC calculations of reaction barriers and pathways. The new MOFs could be used in applications ranging from CO2 capture and converge to the separation of organic molecules.
The Transition Metal-based Catalysis research integrates experimental synthesis, and characterization with theory-based computation to study the binding of adsorbates on TM sites in metal-organic-framework (MOF) materials. The first goal of this work is to provide a benchmark set of experimentally-determined adsorption energies to test FLO-SIC calculations. Comparisons against these benchmarks will support the development of new implementations of the FLO-SIC methodology in the Theory Thrust. The second goal is to develop new and improved MOF-based catalysts for applications such as CO2
capture and conversion and molecular separations.
J. Karl JohnsonW.K. Whiteford Professor of Dept. of Chemical EngineeringUniversity of Pittsburgh
Clusters and periodic models of transition metal reactions in MOFs
Quantum chemistry modeling of catalytic hydrogenation of CO2
Goetz VeserNickolas A. DeCecco Professor of Chemical EngineeringUniversity of Pittsburgh
Catalytic reaction of dynamics
Nat RosiProfessor of ChemistryUniversity of Pittsburgh
Inorganic and Materials Chemistry, Materials for Sustainable Energy
Synthesis and characterization of MoFs with selected metal sites