Randall J. Meyer, Department of Chemical Engineering, University of Illinois at Chicago in collaboration with Dr. Jeffrey Miller, Chemical Sciences and Engineering Division, Argonne National Lab Supported by NSF grants CBET 0747646 and CBET 1067020
Problem Statement and Motivation
Industrial catalyst
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Finite fossil fuel reserves dictate that new solutions must be found to reduce energy consumption and decrease carbon use
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Current design of catalysts is often done through trial and error or through combinatorial methods without deep fundamental understanding
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Our group seeks to combine experimental and theoretical methods to provide rational catalyst design
100 x 100 nm Model Catalyst
Computational model
Key Achievements and Future Goals
Technical Approach •
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A combination of experimental methods is employed to characterize catalysts: • X-ray Absorption Spectroscopy (XAS) is used to identify local structures and to determine electronic structure changes in alloys • Scanning Transmission Electron Microscopy is used to provide structural models for catalytic active sites with atomic resolution • Kinetic analysis provides insight into reaction pathways Density Functional Theory calculations are used to determine the thermodynamics and kinetics of proposed reaction mechanisms
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Graduate Student Haojuan Wei has identified novel acrolein hydrogenation catalysts based on dilute alloys
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Graduate student Carolina Gomez has found that alloying effects in XAS can be classified in terms of charge transfer, lattice effects and changes in orbital overlap.
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Graduate student David Childers has shown that alloy catalysts for neopentane hydrogenolysis/isomerization can be more selective than either monometallic component.