Chemicals Industry Catalysis Workshop Report

Contents:
I. Catalyst Applications and Enabling Areas of Science
II. Roadmap for Research on Catalysis - Technical Targets
III. Milestones
Appendix A: Vision 2020 Catalyst Team
Appendix B: Vision 2020 Catalyst Team
 

Introduction and Purpose:
This interim report outlines the future technology needs of the Chemical Industry in the area of catalysis and is a continuation of the process which produced the report "Technology Vision 2020: The Chemical Industry". Vision 2020 developed a 25-year vision for the chemical industry and outlined the challenges to be addressed in order to achieve this vision. This was a joint project of the American Chemical Society (ACS), the Chemical Manufacturers Association, the American Institute of Chemical Engineers, the Council for Chemical Research (CCR), and the Synthetic Organic Chemical Manufacturers Association. Four technical disciplines were identified as necessary to fulfill this vision, of which one was "new chemical science and engineering technology". It was recognized that chemical science development is the most fundamental driver of advances within the chemical industry and the most crucial aspect for maintaining and improving the competitiveness of the US chemical industry. Chemical synthesis was recognized as one of three primary areas within the chemical sciences that requires long term investment in R&D. Chemical synthesis was defined to include inorganic and organic synthesis (turning raw materials into useful chemicals and products) by either catalytic or non-catalytic processes. However, catalysis-based chemical synthesis accounts for 60 percent of today's chemical products and 90 percent of current chemical processes. Catalysis development and understanding thus is essential to the majority of chemical synthesis advances. Because the topic of chemical synthesis is so broad and catalysis is so crucial to chemical synthesis, catalysis was chosen to be addressed individually.
 
The Vision 2020 Catalyst Team (Appendix A) formed under the auspices of the Council for Chemical Research, developed a preliminary list of cross-cutting needs and targets that were applicable to all catalyst systems at a meeting on December 6, 1996. These needs and applications were further assessed by 48 catalyst experts from industry, academia, and government (Appendix B) at a two day workshop held on March 20-21, 1997. The Vision 2020 Catalyst Team then conferred throughout 1997 to finalize conclusions and recommendations.
 
Since this catalysis assessment is done under the umbrella of the Vision 2020 process, the recommendations are all aimed at fulfilling the vision statements in Vision 2020. This vision includes maintaining the vitality and world leadership of the US chemical industry while maintaining high standards of safety and promoting sustainable development.
 
We have tried to reach a consensus among a diverse group of academic and industrial scientists to emphasize important areas of future catalysis research. These areas are grouped into "critical applications" and "enabling areas of science" described below. In addition to these topics, controlling catalyst stability and lifetime are regarded as integral to any endeavor in catalysis; however, radically new ideas and approaches for accomplishing this would represent another enabling area of science. Also, innovative whole systems approaches to catalysis (novel reactor engineering, waste minimization, reduced energy demands, or creative methods for selective reactant delivery or removal of products, for example) should be realized as important aspects of these applications and areas of science identified below. Undoubtedly these will also be considered by the Vision 2020 Process Science & Technology team. We recognize the rapidly increasing importance of Biocatalysis to chemical synthesis and we believe that this topic will be addressed in detail by the Vision 2020 Bioprocess & Biotechnology Team.
 
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I. CATALYST APPLICATIONS AND ENABLING AREAS OF SCIENCE
Critical Applications:
The most significant areas of application of catalyst technology in which improvements in homogeneous or heterogeneous catalyzed processes would help achieve the goals of Vision 2020 are listed below (and specific examples of step-change, breakthrough opportunities are noted). Discontinuities in technology development in these areas could have an enormous negative economic and environmental impact. In general, these processes should focus on lowering energy requirements via higher selectivity, more moderate temperature or pressure, and a reduced number of unit operations. 

• Selective oxidation
• Alkane activation
• Byproduct and waste minimization
• Selective synthesis, such as stereo and regioselective synthesis
• Alkylation
• Olefin polymerization
• Alternative and renewable feedstocks

Critical Enabling Areas of Science:
Catalysis is a broad technical field and its great economic value is not, in and of itself, the catalyst as a product but the reaction chemistry it enables. Similar targets could be set for individual processes/ catalysts, but the chemical industry is so large that to target just one catalyst/ process would have little impact on overall industry energy usage or waste minimization. Instead more general advancements within the field of catalysis could have profound economic, environmental, and energy usage impacts within the industry.
 
The two major goals which emerged from both the CCR Chemical Synthesis Team and the workshop were:
1) Acceleration of the catalysts discovery process and
2) Development of catalysts with selectivity approaching 100%.
 
Acceleration of catalyst discovery will have significant economic benefit and will contribute to the leadership of the US chemical industry. Explanatory research is important when the added fundamental understanding guides further discovery research, but we do encourage more of a "discovery" approach to new catalysis research in the USA.
 
Some principal enabling areas of science that are broadly leveragable across the crucial areas of application are listed below. Research investments to meet these critical needs are recommended. 

• New catalyst design through combined experimental, mechanistic understanding, and improved computational modeling of catalytic processes.
• Development of techniques for high throughput synthesis of catalysts and clever new assays for rapid testing of small quantities of catalysts on diverse processes, and reduction of analytical cycle time by parallel operation and automation.
• Better techniques for catalyst characterization under actual operating conditions, particularly at high temperature and pressure (>1 atm).
• New methods to synthesize stable, high productivity catalysts with control of active-site architecture.

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II. ROADMAP FOR RESEARCH ON CATALYSIS - TECHNICAL TARGETS:
In each critical application area, we have identified groups of Technical Targets which may serve as a general roadmap toward achieving the Vision 2020 goals.
 
Alkane Activation

• Identification of the factors influencing the controlled activation of C-H bonds on metals, metal oxides, and transition metal complexes
• Discovery of novel pathways for the selective conversion of methane to higher molecular weight products
• Discovery and development of new classes of catalysts for the homologation of low molecular weight alkanes and their conversion to commercially useful products

Selective Oxidation

• Characterization of the different types of oxygen present on oxides surfaces and their role in alkane activation and subsequent oxidation
• Identification of the factors controlling the selectivity in selective oxidation and oxidative dehydrogenation of alkanes, the selective oxidation of olefins and aromatics
• Identification of novel methods for activating O2
• Develop novel catalysts for the selective oxidation of alkanes, olefins, and aromatics

Alkylation 

• Development of solid-acid alkylation catalysts with sustained activity that are active at low temperature
• Identification of the factors controlling acid site density and strength in solid acid catalysts

 Byproduct, Waste and Energy Minimization 

• Identification of reactions and catalysts for the synthesis of the most commercially significant products at >90% yields without formation of toxic byproducts
• Development of high-activity catalysts for the direct decomposition of NO to N2 and O2 in the presence of O2 and H2O in the presence of feed components which act as poisons or inhibitors
• Development of active, low-temperature catalysts for VOC control and combustion of methane
• Development of catalysts for the efficient hydrogenolysis of chlorinated hydrocarbons to RH and HCl
• Development of catalysts for the selective removal of sulfur from feedstreams and the conversion of SOx to products of value
• Discovery and development of catalysts for the production of commercially significant products at lower temperatures and pressures than those required for current processes

 Alternative and Renewable Feedstocks 

• Development of catalysts for depolymerizing mixed polymers
• Development of catalysts for the selective synthesis of chemicals from CO and CO2
• Development of catalysts for the conversion of cellulose and carbohydrates to chemicals
• Improve existing processes by reducing the levels of CO2 produced as a byproduct

 Polymerization 

• Identification of methods for achieving control of polymer architecture and composition
• Development of heterogeneous single-site catalysts
• Development of catalysts for the incorporation of a variety of functional groups during olefin polymerization
• Development of heterogeneous catalysts for the synthesis of chiral polymers

 High Throughput Synthesis and Testing of Catalysts

• Identification of high throughput methods for synthesizing catalysts
• Development of high throughout analytical techniques for evaluating catalyst performance
• Development of reaction protocols for rapid screening of large numbers of catalyst simultaneously at elevated pressure

In Situ Techniques 

• Develop in situ techniques for chemical analysis of catalyst surfaces with atomic resolution under actual operating conditions
• Develop techniques for rapid evaluation of both catalyst structure and adsorbate structure under reaction conditions
• Develop predictive techniques for guiding and accelerating the development of catalysts for specific applications

 Theoretical Techniques

• Develop efficient quantum chemical methods for handling ensembles of 100 to 1,000 atoms
• Develop accurate methods for predicting rate coefficients for elementary processes on catalyst surfaces
• Develop efficient predictive techniques and algorithms for describing simultaneous reaction and diffusion in porous catalysts
• Validate the results of theoretical calculations by comparison with experimental data taken under industrial operating conditions
• Demonstrate that theorectical methods can be used successfully to predict the performance of new materials or reactions

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III. MILESTONES:

• Solid acids replace liquid acids such as HF, H2S04, etc. in many commercial processes
• The scientific/patent literature describes successful computer aided, nanostructural fabrication of active sites producing economically viable catalyst structures
• Extensive use of catalyst systems now found in fine chemicals production
• User friendly quantum mechanical programs with molecular graphics and new in situ catalyst characterization methods are employed routinely in catalyst discovery
• New polyolefin materials derived from catalysis with polar olefin monomers appear in the market place
• Alkene to alkane feedstock conversion for petrochemicals nearly completed
• Combinatorial methods recognized by the business/ science community as another successful way to discover new catalyst leads
• Methane to liquids (such as a clean diesel fuel) become economic
• CO2/CO are significant raw materials in production of molecules important to the chemical industry
• Infrastructure and catalyst technologies in place for production of several important top 50 building block chemicals from biomass and/or recycled organic materials (the growth in production of chemicals from fossil fuels has slowed substantially)
• Catalytic combustion is applied to stationary sources for reduced pollution power generation
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APPENDIX A: Vision 2020 Catalyst Team

Victoria F. Haynes (Chair) BFGoodrich Company
John Armor Air Products
Alex Bell University of CA-Berkeley
Jerry Ebner Monsanto
Brian Goodall BFGoodrich Company
Bob Grubbs California Institute of Technology
Jan Lerou DuPont Company
Amy Manheim Department of Energy
Tobin Marks Northwestern University
Craig Murchison Dow Chemical
Bruce Smart DuPont Company
Tom Vanderspurt Exxon Research & Engineering Co.
Barbara Warren Union Carbide
 
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APPENDIX B: Catalyst Experts from Industry/ Academia/ Government

Dr. Larry Allard Oak Ridge National Laboratory
Paul Anastas Environmental Protection Agency
Dr. Tom Baker Los Alamos National Laboratory
Dr. Arnold Baker Sandia National Laboratories
Dr. Mark Barteau University of Delaware
Dr. Alexis Bell University of California-Berkeley
Dr. Kevin Burgess Texas A&M University
Dr. Marge Cavanagh National Science Foundation
Dr. Kelvin Chang Dow Corning Corporation
Mr. Bruce Cranford U.S. Department of Energy
Dr. Jerry Ebner Monsanto Company
Mr. Simon Friedrich U.S. Department of Energy
Dr. Scott Gilbertson Washington University
Dr. Daniel Ginosar Idaho National Engineering & Environmental Laboratory
Dr. William Goddard Beckman Institute
Dr. John Gohndrone Dow Corning Corporation
Mr. Isy Goldwasser Symyx Technologies
Dr. Gary Haller Yale University
Dr. Heinz Heinemann Lawrence Berkeley Laboratory
Dr. Jan Hrbek Brookhaven National Laboratory
Dr. Nancy Jackson Sandia National Laboratories
Mr. Robert Jensen UOP
Dr. Donald Jost Council for Chemical Research
Dr. David King Advanced Technology Program
Mr. Ron Knudsen Phillips Petroleum Company
Dr. Gerry Koermer Engelhard Corporation
Dr. Hartmuth Kolb Novartis Pharma Ltd.
Dr. Harold Kung Northwestern University
Dr. Zenon Lysenko Dow Chemical Company
Dr. Chris Marshall Argonne National Laboratory
Dr. Mark McDonald Federal Energy Technology Center
Dr. William Millman U.S. Department of Energy
Dr. Eric Moore Amoco Chemical Company
Dr. Craig Murchison Dow Chemical Company
Dr. Kevin Ott Los Alamos National Laboratories
Dr. George Parshall DuPont CRD
Dr. Anthony Rappe Colorado State University
Dr. John Reynolds Lawrence Livermore National Lab
Dr. Steve Rice Sandia National Laboratories
Mr. Charles G. Russomanno U.S. Department of Energy
Dr. David Schutt American Chemical Society
Dr. Larry Schmidt University of Minnesota
Dr. Fawzy Sharif AKZO
Dr. Barry Sharpless Scripps Institute
Dr. Bruce Smart DuPont Central Research
Dr. Gabor Somorjai University of California-Berkeley
Ms. Denise Swink U.S. Department of Energy
Dr. Rosemarie Szostak Clark Atlanta University
Dr. Tyler Thompson Dow Chemical Company
Dr. Don Takehara Dow Corning Corporation
Dr. Levi Thompson University of Michigan
Dr. Francises Waller Air Products & Chemicals Inc.
Dr. Dan Wiley U.S. Department of Energy
 
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