Heterogeneous Catalysis: Applications and Challenges of Combinatorial Methods and High Throughput Screening
David S. Bem(1) Laurel Harmon(2) Jennifer Holmgren1
The implementation of combinatorial methods for catalyst development must first pass several hurdles.
Among these, and perhaps most critical, is making the link between nanoscale quantities of materials
and performance on a lab scale. This means that both the preparation and testing of catalyst libraries
needs to be done under pertinent reaction conditions in order to provide predictive performance
information. A key enabler for discovery of commercially-relevant catalysts, therefore, is the ability to
store and analyze commercial, pilot and combinatorial data in an integrated fashion and develop
predictive relationships to guide the experiment process.
We have made substantial progress in the development of an integrated system for combinatorial
catalyst discovery. Our combinatorial discovery process includes: computer-aided experimental design;
robotic synthesis and parallel sample isolation; rapid high-throughput assays; and a unified system
database. Experimental reproducibility of this combinatorial discovery system and scalability of
materials from the combinatorial cell to the laboratory scale have been demonstrated for commercially
relevant materials.
A major requirement for meaningful catalyst discovery is the ability to make zeolites and other
microporous solids combinatorially. We have synthesized a wide variety of materials including
zeolites, AlPO's, and a variety of transition metal oxides using our combinatorial hydrothermal
synthesis system. We have made progress in the development of combinatorial catalyst testing
methodologies. Our results demonstrate that catalyst testing can be carried out on a combinatorial scale
at accuracies far beyond the simple screening of catalyst activity.
We will present experimental data which illustrate the successful combinatorial synthesis and testing
of hetereogeneous catalysts. We will discuss some of the particular systems integrations challenges
which arise in combinatorial catalyst discovery, as well as our vision for the integration of this
combinatorial catalyst discovery engine with our technology commercialization process.
Biographies David Bem is the principle investigator and project leader for the Combinatorial Project funded by
the ATP at UOP LLC and is the site administrator for UOP's two combinatorial alliances (SINTEF
and NDI). David received a B.A. in Chemistry from West Virginia University (1990) and a Ph. D.
in Inorganic Solid State Chemistry from the Massachusetts Institute of Technology (1995). He
began working at UOP LLC (1995). Previous assignments at UOP include the preparation and
characterization of novel microporous oxides and the development of these materials into a
prototype product. Also, he has experience in development of heterogeneous catalyst for
hydrocracking and helped developed UOP's strategic plan for implementation of combinatorial
methods into R&D. He is the author or co-author of 6 US patents and 15 scientific publications.
Laurel Harmon is program manager and NDI principal investigator for the NDI-UOP joint venture
in Combinatorial Catalysis funded by the NIST ATP program. A Senior Scientist at NDI, Dr.
Harmon works closely with scientists in the pharmaceutical and chemical industries to design and
develop advanced informatics tools and systems. She has fifteen years of experience in conducting
and managing advanced technology development programs for government and industry involving
applications of pattern recognition, computer vision and data management. Prior to joining
Nonlinear Dynamics Incorporated, Dr. Harmon was the manager of the Symbolic Processing
Department of the Technology Applications Center at the Environmental Research Institute of
Michigan (ERIM). At ERIM, Dr. Harmon led programs to develop systems for biomedical image
analysis, document image understanding, vehicle motion analysis, and heterogeneous data
management. Dr. Harmon holds a Bachelor of Music degree in Piano Performance from the
University of Colorado, and an MS and PhD (1985) in Chemistry and Physical Chemistry from the
University of Michigan.
Jennifer Holmgren is Center Leader for the Exploratory and Fundamentals Center at UOP LLC.
The Exploratory and Fundamentals Center sponsors programs which provide the tools, methods, and
skills necessary to support UOP's project portfolio as well as programs which take UOP in new
directions. Jennifer received a B.Sc. in Chemistry from Harvey Mudd College (1981) in Claremont
California and a Ph. D. in Inorganic Materials Synthesis from the University of Illinois at Urbana-Champaign (1986). After completing a Post Doctoral appointment in the area of NMR
Characterization of Sol-gel Derived Ceramics, she began working at UOP LLC (1987).
Previous assignments at UOP include the preparation and characterization of novel layered materials
(clays, pillared clays and layered double hydroxides). In addition she was responsible for the
development of microactivity tests for the characterization of novel materials and setting up the
infrastructure necessary to develop fundamental mechanistic understanding in UOP's core areas.
She also participated on a number of Technology Delivery projects in the BTX and Olefins areas.
Jennifer was a member of the R&D Reengineering Design Team as well as the R&D Reengineering
Communications team. She was the first Chair of R&D's Technical Community Organization. She
is the author or co-author of 45 US patents and 10 scientific publications.
Contact information:
Jennifer Holmgren, Ph.D.
Laurel Harmon
____________________
UOP LLC
25 E Algonquin Rd
Des Plaines, IL 60017-5017
Tel.: 847-391-1457
E-mail: dsbem@uop.com
UOP LLC
25 E Algonquin Rd
Des Plaines, IL 60017-5017
Tel.: (847) 391-3909
E-mail: jsholmgr@uop.com
Nonlinear Dynamics Inc.
123 North Ashley Street, Suite 120
Ann Arbor, MI 48104
(734) 205-9122
E-mail: harmon@nonlineardynamics.com
1. UOP LLC, Des Plaines IL. 60017
2. Nonlinear Dynamics Incorporated, Ann Arbor, MI 48104