Prepared by:

Robert Bloksberg-Fireovid Program Manager Tel. 301-975-5457 Fax 301-548-1087 Email robert.b-f@nist.gov

John Hewes Business Manager Tel. 301-975-5416 Fax 301-548-1087 Email john.hewes@nist.gov

Executive Summary

Chemical process innovation is a fundamental driver of the economic and environmental viability of the $375 B U.S. chemical industry. Chemical production processes are predominately based upon catalytic, and, increasingly, biocatalytic technologies. Catalytic process technologies are generally less capital intensive, have lower operating costs, and yield higher purity products with fewer by-products and reduced environmental hazards. Advancements in catalysis are a key spark in maintaining the impact of the chemical industry as a leading economic engine associated with contributions to a positive balance of trade. Following a two decade decline in the industry's traditional support for long-range research, current industry investment in catalysis and related process developments is spotty. Industrial firms are now seeking to leverage their catalytic process development efforts to bring new life and agility from basic research discoveries into the innovation pipeline. However, the integration of novel physical and chemical instrumentation with process and molecular modeling advancements for breakthroughs in understanding catalyst structure and chemical pathways represents a significant high-risk investment beyond traditional core competencies for incremental catalysis improvements. Companies are reaching out to form joint-ventures, research collaborations, and partnerships especially with universities and external laboratories to infuse new science and technology into both established production facilities and new process configurations.

A series of white papers, industry conferences from 1994 through 1997, and industry-developed technology roadmaps demonstrate the continued industry commitment to a partnership with government for high-risk and enabling technologies. The industry call has been for tools, techniques, and methods to facilitate catalysis developments toward 100% selectivity and acceleration of the catalysis development process. The ATP focused program Catalysis and Biocatalysis Technologies seeks to facilitate novel technical approaches that must demonstrate an enabling potential to expand the knowledge-base of the industry and broadly benefit the U.S. economy.

The four areas of program interest identified by industry are

1) major yield and selectivity improvements to reduce waste and energy consumption, minimize feedstock costs, or enable market entry of new feedstocks;
2) clearer structure/function relationships to better predict and/or control catalyst structures linked to performance metrics, and reduce the time to market for higher performance products and processes at lower cost;
3) new catalyst uses and fabrication methods to minimize emission abatement costs; and
4) innovative reactor configurations that enable better integration of transport processes with catalytic performance for reduced capital and operating costs.

Importance of Chemicals and Catalysis to the National Economy

Catalysis is a fundamental driver for the economic and environmental viability of the American chemicals industry, an industry segment which produces over 7000 products worth some $375B annually⁽¹⁾. Chemicals remain the leading US export (10 % of total US exports; worth $61.4B), modestly exceeding grains and agricultural goods; and the US chemicals industry has consistently showed a net trade surplus thanks to value-added products, especially plastics and plastics products. It is U.S. process innovation which fuels this economic engine and the spark is continued advancements in catalysis and, increasingly, biocatalysis technologies. Catalytic process technologies are less capital-intensive, have lower operating costs, yield higher purity products with less by-products and reduced environmental hazards. The economic leverage of an efficient catalyst is tremendous. Consider an example from fuel production from fluidized catatlytic cracking (FCC). Since the 1950s, yields on the order of 4900 octane units per barrel of feed have grown to almost 6000, just shy of the theoretical limit of about 6200.⁽²⁾ With this growth in leverage through catalysis, it is no wonder that catalysis-based chemical synthesis now accounts for an estimated 60 percent of today's chemicals production and 90 percent of current processes.⁽³⁾ In addition to the familiar catalytic examples of hydrocarbon refining for fuels and polymer feedstocks, a wide variety of products are manufactured using catalytic routes including industrial intermediates (sulfuric acid), pharmaceuticals (penicillin), speciality chemicals (indigo), and food sweeteners from corn (fructose).

Increased pressures to remain cost competitive in an environmentally responsible manner are leading to increased industrial efforts to identify and harvest new process chemistries from catalysis advancements.⁽⁴⁾ The new challenge to the industry is cycle time reduction. This is an industry where each generation of technology has been measured in decades, where R&D projects typically run for 3 to 5 years, and where it can take more than four years to design, build, and start up a world-class facility. Historically, each company conducted its own proprietary R&D and proceeded linearly to develop, install, and at times license its own process technology. Typically, the commercialization pathway for a new catalyst process involved a user-initiated discovery, a catalyst manufacturer, a construction and engineering firm, a chemical (end-product) manufacturer, and a chemical product user (industrial consumer) - often with the end-user having very specialized requirements. Coupling the technology development time scales of these diverse interests with economic reality (namely, the discounted rate of return for such long cycle time technologies), the industry is forced to seek new ways to speed-up innovation. Novel alliances to foster scientific discoveries, to move basic discoveries into technology development, and to gain faster access to new technologies are needed, including non-traditional business arrangements and joint-ventures to share development costs and reduce technical and economic risks.

Catalyst manufacturing represents a $10 billion-plus market in four major market segments: refining, polymerization, chemicals, and environmental.⁽⁵⁾ More than 100 firms compete in the manufacture of industrial catalysts; approximately one half are U.S.-based. Most major foreign-owned firms conduct both R&D and manufacturing in the U.S. American industry consumes approximately 45 to 50% of the world-wide catalyst production. The market is highly fragmented with firms ranging from multi-national, multi-billion dollar concerns to small, regional entrepreneurial companies. No single supplier serves all segments of the market. The industry is technology intensive, driven by a need to provide very high value-added to the process end-users. During the past decade the most rapidly growing segment of the market has been environmental catalysts for installed facilities as firms seek to comply with health, safety, and environmental legislation to decrease emissions, toxic byproducts, and chlorinated materials. Now, the attention is shifting towards "cleaner by design" via new process routes.

Recent industry conferences and trade studies indicate the following major trends in R&D.

• Renewed interest in "building" rather than "cracking" chemicals from hydrocarbons.

  The historical successes of "cracking" chemicals from naphtha and heavier hydrocarbons is now being reversed with the emergence of economically viable catalytic routes to "build" chemicals from more abundant natural gas (C1 to C4) or potentially syngas feedstocks.

  Process Trends in Catalysis⁽⁶⁾

• Metallocenes are "revolutionizing" merchant polyolefins and elastomers production.

  The Metallocenes revolution continues.⁽⁷⁾ New routes to polyolefins and elastomers production are going commercial following earlier successes in speciality plastics. Major plant builds for polymers and elastomers are now coming on stream. Projections are that metallocene LLDPE (linear low density polyethylene) will capture 18% of the LLDPE market by 2005 and 5.5% of the polypropylene market by 2005. A third generation of these single site metallocene structures are now leading to new forms of elastomeric materials. But technical barriers remain. The metallocene materials remain expensive, hard to manufacture, and adaptation for very-large scale gas-phase processes is difficult.

• Environmental focus on "cleaner-by-design" process routes.

  Following a decade of very expensive⁽⁸⁾ downstream, end-of-pipe cleanup efforts, the chemical process industry is renewing efforts to develop simpler "green processes". Eliminating volatile organic compounds (VOCs) from waste streams has proven very difficult and industry emphasis has shifted towards a pollution prevention approach through new process chemistry or complete product substitution without the use of VOCs. The industry trend is consolidation, sales, joint-ventures, and licensing as companies find profitability in clean-up markets marginal. Catalytic emission control from rich-burn automobile engines is considered mature; however, further breakthroughs will require integration with lean-burn engine technology. Emissions reduction from fossil fuel power plants lags, although several new processes are just now being introduced for catalytic combustion turbines.

Trends in catalysis R&D: Need for ATP and Level of Industry Commitment

At this time, industry attention to catalysis innovation (catalysts and catalytic processes) remains spotty as the industry responds to cost and pricing pressures, decentralization of research to business units, changing feedstocks, and increasingly severe environmental restriction.⁽⁹⁾ This is an industry where prior generations of technology have been measured in decades, and the downturns of economic cycles have been aggravated by long term cyclic investments in world-scale plants -- a climate which does little to encourage investment in high risk technology development or the building of enabling tools to speed the R&D cycle.

Two intersecting trends are challenging catalysis developments. First, the two decade-long decline in traditional chemical industry support of R&D has shifted the higher risk research phase of catalyst development away from the central research labs of large, well capitalized firms to smaller, less-well capitalized niche firms, to inter-company collaborations, and to alliances with select universities. Research that remains at the major international chemical/energy companies has been largely moved to respective operating divisions where the emphasis is upon near-term production needs and cost reduction. The void in longer term R&D is not being adequately filled by engineering/construction firms and specialized independents seeking to fill the technology pipeline. These firms have neither the history of funding research-intensive developments nor the discretionary cash flow to support such work.

During these same twenty years, catalyst development has been maturing from an "art form" into a "science" thanks to advances in physical and chemical instrumentation and computer-based modeling tools. Hoping to exploit this new catalyst science and to capitalize on the operational advantages of catalytic routes to speciality products and environmental compliance, companies are beginning to revitalize their catalysis development efforts. But given the economic conditions and the long time scales associated with each new development, companies are trying out new ways to generate catalysis innovations. Companies are establishing joint-ventures and/or partnerships (between catalyst developers and their end-users) while also pursuing new approaches to collaboration with external sources of technology, such as universities and government laboratories.⁽¹⁰⁾ Contract R&D service providers are reporting a brisk business serving both chemicals producers and catalyst manufacturers that want to now purchase the outside expertise they themselves once possessed⁽¹¹⁾.

These trends apply to domestic (US) as well as foreign firms. However, the larger European companies have successfully argued for their governments to initiate research programs to foster innovation in catalyst process development in England, Germany, and the Netherlands.⁽¹²⁾. At this time, there is no broad-based government sponsorship or support of such work in the United States beyond basic/fundamental research funding to universities.

Within each of the major market segments there is agreement on the following dominant trends

Refining (fuels)	High risk, long-range R&D has essentially stopped due to a continuing lack of profitability and requirements for heavy environmental expenditures.
Petrochemicals	Fragmented consolidation. Attention to new methods (e.g. metallocenes) for polymerization, and renewed interest in "building" from simpler feedstocks rather than "cracking" heavier feedstocks.
Green (environment)	Little new innovation other than in NOX controls following a decade of large promises and larger investment losses.
Fine/Speciality	Broadening interest and activity in biocatalytic routes.

Historically, the chemical industry has self-funded its own R&D efforts, with less than 2% coming from Federal monies.⁽¹³⁾ Alliances and research collaborations represent a major cultural shift for an industry that has traditionally relied upon proprietary expertise. Industry opinions expressed at various public forums and to various government agencies indicate that companies are now more willing to seek new ways to leverage their development efforts in industry-government partnerships.

Expressions of industry interest in support of catalysis innovations began in 1992 with a National Research Council (NRC) study "Catalysis Looks to the Future"⁽¹⁴⁾. This effort has been followed by a multiple trade association report (1996) entitled "Technology Vision 2020: The Chemical Industry"⁽¹⁵⁾, several ATP workshops, and more recently a March, 1997 workshop on specific catalysis needs to further define how to achieve the "Technology Vision 2020" goals. The industry recommendations remain consistent with the directions and technical opportunities suggested by the 1992 NRC report. [Details of the recommendations contained in these reports are provided in the endnotes.]

A landmark report prepared by the American Chemical Society, American Institute of Chemical Engineers, Chemical Manufacturers Association, Council for Chemical Research, and Synthetic Organic Chemical Manufacturers Association entitled "Technology 2020: The Chemical Industry" details key industry needs and challenges. As a follow-up to this chemical industry-wide report, a "Catalyst Technology Roadmap" was initiated in March, 1997. This major work was sponsored by the American Chemical Society, the Council for Chemical Research and the U.S. Department of Energy for industry to develop a "Catalyst Technology Roadmap" to revitalize catalysis innovations and foster economic growth of the American chemicals industry. The two major goals identified were:

1. acceleration of the catalyst development process; and
2. development of catalysts with selectivity approaching 100%.

Noting that "acceleration of catalyst development will have a significant economic effect" on leadership in the US chemical industry, the road mapping workshop identified those opportunities where discontinuities in technology could have enormous economic and environmental impacts: selective oxidation, hydrocarbon activation, byproduct and waste minimization, stereoselective synthesis, functional olefin polymerization, alkylation, living polymerization, and alternative renewable feedstocks. The four primary needs identified in the workshop report are:

1. Enable catalyst design through combined experimental and mechanistic understanding, and improved computational chemistry.

2. Development of techniques for high throughput synthesis of catalysts and clever new assays for rapid throughput catalyst testing, potential combinatorial techniques, and reduction of analytic cycle time by parallel operation and automation.

3. Better in situ techniques for catalyst characterization.

4. Synthesis of catalysts with specific site architecture

These four prime needs were included as part of a briefing by the "Vision 2020" team to the White House Office of Science and Technology Policy⁽¹⁶⁾ and restated in communications to the ATP from the American Chemical Society in April 1997.

Other Federal Programs

The National Research Council has estimated that industry accounts for more than 90% of the total investment in catalysis-related R&D, between $0.5B to $1.0B annually.⁽¹⁷⁾ However, 90-plus percent of this investment is targeted to near-term developments, process improvements and solving operating problems. Little is targeted for breakthrough innovations. Funding for catalysis from both the National Science Foundation and the Department of Energy have largely been concerned with support of basic/fundamental (i.e., discovery science) research and research targeted at the agency's mission at universities or within the national laboratories. Much of the work has supported the development of homogeneous and heterogeneous catalytic materials. There has been little support for moving basic discoveries into industrial catalysis and catalytic process innovations as a means for advancing U.S. economic growth. This Fall (1997), the Office of Industrial Technologies (OIT) at the Department of Energy is soliciting⁽¹⁸⁾ to support catalysis "to improve energy efficiency, and minimize the generation of wastes that support the goals of Technology Vision 2020". The program is on the order of $4 million in first year funding and is expected to support six to twenty projects in three broad areas over as much as five years: Catalysis, Bioprocesses, and Separations. It is difficult to assess how an "energy efficiency" strategy will provide a critical mass of support for accelerating the generation and implementation of high-risk catalysis advancements. However, through close coordination with DOE, it is reasonable to expect that the DOE mission toward energy efficiency will tend to be complementary to the broad-based economic growth mission of the ATP without being duplicative.

ATP Catalysis and Biocatalysis Technologies Focused Program

The ATP Catalysis and Biocatalysis Technologies focused program will facilitate significant technological innovations in catalysis and biocatalysis capable of providing major economic advantages to the U.S. from industries that utilize catalytic processing, to their industrial consumers, and finally for the consumers of final products and the beneficiaries of cost-effective environmental improvements.

The ATP Program scope includes chemical and biological catalysts and catalytic process innovations primarily for commodity and speciality/fine chemical applications (including food additives, fragrances, and pharmaceuticals) with limited interest in petroleum refining technologies. A catalyst is recognized as a substance that impacts the speed of a chemical reaction without itself being consumed by the reaction. Biocatalysts for this definition include: 1) natural, semi-synthetic, metabolically engineered catalytic substances that are isolated from biological sources; and 2) synthetic catalytic molecules that mimic biological pathways. See more detailed discussion of Program Scope below.

Overall, the ATP Program seeks to facilitate novel technical approaches for: better prediction and/or control of catalyst structures linked to targeted performance improvements; catalyst fabrication to improve reliability and decrease environmental impact; or reactor designs with defined industrial potential. All projects must demonstrate an enabling potential to expand the knowledge-base of the industry and broadly benefit the U.S. economy. The four areas of program interest identified by industry are

1) major yield and selectivity improvements to reduce waste and energy consumption, minimize feedstock costs, or enable market entry of new feedstocks;
2) clearer structure/function relationships to better predict and/or control catalyst structures linked to performance metrics, and reduce the time to market for higher performance products and processes at lower cost;
3) new catalyst uses and fabrication methods to minimize emission abatement costs; and
4) innovative reactor configurations that enable better integration of transport processes with catalytic performance for reduced capital and operating costs.

The Business and Technical Goals for the ATP Program are detailed below. From these goals the Program Scope and Areas of Key Interest have been developed. Linkages between technical challenges and potential economic benefits are illustrated in the table Mapping Technical Challenges to Economic Benefits, which also serves as an overview of the generic "good technical ideas" from industry.

Mapping Technical Challenges to Economic Benefits

Business Goals to Benefit the U.S. Economy

The Program seeks to support significant cost improvements for investments in capital, operating performance, and environmental enhancement as a result of breakthroughs in catalysis technology. The ability of the catalyst/process to achieve reduced development costs, accelerated time to market, and lower capital and operating costs for users is critical. It is anticipated that incremental improvements to existing catalytic processes are unlikely to result in major economic benefits and that breakthroughs in catalysis technology will leverage economic benefits through the diffusion of enabling tools, methodologies, and mechanistic insights that will continue to speed the development of new catalytic process chemistries beyond the ATP investment.

1. Reduce catalyst discovery and process development cycle time from 5-10 years to 3-5 years. This will be achieved primarily by a user-driven approach to integrate and experimentally validate catalysis design methodologies, combinatorial screening techniques, and process modeling. In addition, validating the integration of modeling tools with advances in catalyst and reaction chemistry characterization techniques at industrially relevant conditions will advance linking catalyst structure and function to process implications of reaction pathway concepts.

2. Speed development and commercial availability of tools for computer-aided catalysis modeling for molecular design and interaction, fabrication and production techniques, and transport process mechanisms. Costs will decline and modeling will become routinely integrated with experimental techniques in industrial catalyst design as reliable algorithms for distributed desktop and workstation systems compete effectively with supercomputer capabilities. Increases in pre-competitive allianceswill occur between catalyst users, process technology developers, cataly st manufacturers, catalyst model developers, and software and hardware vendors.

3. Decrease total process costs by 50% (e.g., capital and operating costs: feedstocks, energy, and environmental abatement) compared to industry practice for industrial chemicals through 1) yield and selectivity breakthroughs; 2) usability of less expensive or novel feedstocks; 3) combinations of conversion steps into fewer unit processes; or 4) reductions in waste and energy. For chemical products in the mature stage of their life cycles, retrofit capability and shut-down economics will be important considerations.

4. Reduce development cycle time for new high-performance products by 50% through catalytic design methodologies Specialty chemical, polymer and catalyst markets will be expanded through advanced catalysts with specific links to property controls, such as stereospecificity, bioactivity, polymers for optical and electronic applications, polymers with controlled degradability or recyclability, and polymer precursors or co-polymers linked to unique performance criteria.

5. Enhance competitive environmental performance through catalysis applications by reducing wastes associated with catalyst use and manufacture by 50-75%, and expanding low-cost catalyst use for emission abatement and recycle of dilute impurities. Examples include reducing or controlling SO_x, NO_x and CO₂ emissions; solid catalyst replacements for liquid acid or base systems; catalytic separation of dilute impurities from raw feedstocks or waste streams; waste reduction technologies through new process designs; and expanding exports of environmental technology.

6. Develop low-cost manufacturing techniques that result in successful commercialization of 3-5 catalysts from known materials but that require breakthroughs in manufacturing to enter the market.

7. Reduce the cost of pilot-plant scale-up by 30% through validation of advanced modeling techniques of catalytic processes, and catalyst manufacturing techniques.

8. Reduce the cost of producing catalysts for industrial use on average by 50%.

9. Reduce process downtime due to catalyst failure or regeneration by 50%.

10. Reducing volume and cost of catalysts used in existing processes by 35% through spin-off of advanced technologies to current systems with potential for production capacity growth.

The technical goals of the ATP Program seek to enhance the global competitiveness of the United States firms from breakthroughs in catalytic process design supported by novel reactor development, innovations in catalyst manufacturing, simplified process chemistries and advances in catalyst design. These goals are applicable to many catalytic processes; however, this program is limited to the areas outlined under "Program Scope and Structure."

A. ENABLING TECHNOLOGY INNOVATIONS IN CATALYSIS PROCESS CHEMISTRIES AND CATALYST DESIGN AND FABRICATION

1. Reduce to routine the use of structure/function knowledge for designing catalysts and associated processes and products. Including computational and combinatorial chemistry, and dynamic process models to better link structure/function relationships of catalysts, reaction pathways and reactors with product structure, quality, and performance. Integrated design methods are needed over these three scales:

   atomic and molecular scale design of catalyst structure and activity (including ligand chemistry and metabolic pathway engineering approaches for improved performance) fabrication/production scale impacts on catalyst performance and reliability reactor transport mechanisms affecting catalyst and process performance

2. Develop innovative catalyst and reaction pathway characterization and design technologies at industrial conditions, or at laboratory scales that are well linked to industrial processes to speed discovery, analysis, and validation of molecular design, modeling, and fabrication techniques with and without transport process dynamics.

3. Develop novel approaches to speed design and reliability of catalyst manufacturing techniques that minimize or eliminate environmental impacts (e.g., wastes, harsh solvents, particulate emissions, and disposal) and deliver highly reliable catalyst properties. Potential production techniques for heterogeneous and multifunctional catalysts include, but are not limited to:

   multilayer designs nanostructure methods immobilization/support techniques

   chemical vapor approaches crystal surface designs low-temperature liquid phase approaches

4. Develop unique and innovative approaches to significantly extend catalyst yield, selectivity, life, or operational stability by more than 20% over current practice. Examples include, but are not exclusive to, biomimetics, catalyst supports, immobilization techniques, approaches to reduce catalyst poisoning, lower operating temperatures, and catalyst regeneration/reuse/recycle.

5. Develop catalysts that greatly simplify process chemistry and/or improve environmental performance beyond current practice or regulatory trends through reduction of wastes and energy use, combination of process steps, lower operating temperatures, use of renewable or simpler hydrocarbon feedstocks, or hybrid catalytic systems.

B. ENABLING TECHNOLOGY INNOVATIONS IN CATALYTIC PROCESS DESIGN

1. Advanced Catalytic Reactor Designs in which reaction and transport properties are closely coupled or multiple separation and/or reaction steps are uniquely combined.

2. Advanced scale-up methods for reducing pre-commercial pilot-scale steps and speeding process model validation and reliability.

3. Prediction of End-use Product Properties through catalyst design and process models given specific reactor configurations, process conditions, and catalysts.

4. Product performance from catalytic processes is maintained or enhanced while feedstock quality is reduced or feedstocks shift to renewable resources.

Program Scope and Structure

The program scope includes chemical and biological catalysts and catalytic process innovations primarily for commodity and specialty/fine chemical applications (including nutritional additives, fragrances, and pharmaceuticals) with limited applications to petroleum refining. In general, a catalyst is recognized as a substance that impacts the speed of a chemical reaction without itself being consumed by the reaction. However, it is understood that under actual processing conditions, catalyst attrition, poisoning, or incorporation into the product do occur and require cost-effective catalyst replacement. Biocatalysts for this definition include 1) natural, semi-synthetic, metabolically engineered catalytic substances that are isolated from biological sources; or 2) synthetic catalytic molecules that mimic biological pathways.

Innovative technical approaches to accelerate the prediction and control of catalyst structure and function for improved product and/or process performance are sought. Technical approaches must be linked with clear pathways to commercialization opportunities. Extremely narrow product or process applications that neither expand the technology base nor have the potential to deliver broad economic benefits to the U.S. will not be considered. Enabling technology that results in expansion of the technology base, typically impacts the economy in one or more of the following ways: Pathbreaking Technologies -- that open critical paths to revolutionary possibilities; Infrastructural Technologies -- that support R&D, production, and generally the business of entire industries; and Multi-Use Technologies -- that result in spin-offs of many distinct applications. To illustrate linkage between the enabling technology aspects of a project and the overall business goals, interim project milestones MUST be included that address progress toward BOTH the metrics needed for commercial success and a measure of how technical knowledge will be expanded that could broadly impact the technology base with or without a commercial success. Proposals should quantify overall technical success of the project and explicitly link success with a time frame for achieving quantifiable incremental benefits to the U.S. economy BEYOND the benefits to the proposal participants.

Project proposals should include enabling technology innovation(s) from those previously outlined under "Technical Goals." Approaches should speed catalyst and catalysis process design through better understanding of catalyst structure/function relationships based on integration with and validation of methodologies for molecular design and modeling, fabrication/production approaches, new process chemistries, or reactor transport mechanisms and modeling. In addition to supporting a concurrent RD&E project approach, the areas of interest determined from industrial input are limited to the following Key Reactions and Process Innovations.

KEY REACTIONS:

1. Catalytic Processes for Selective Oxidation or Oxidative Dehydrogenation.
   Technology challenges include increasing product selectivity, stereo-selectivity, decreasing undesirable byproducts, minimizing energy consumption, targeting catalyst evaluations for lower cost feedstocks, utilizing and controlling exothermicities, designing catalysts for aqueous environments, and reducing process steps with multifunctional catalysts.

2. Biocatalytic Processes for Chemical Products and Polymers
   Technology challenges include developing generic methodologies/tools for improving the activity and stability of biocatalysts with early laboratory evidence of industrial importance to increase flexibility of operating conditions, or to perform several reaction steps through immobilization techniques or metabolic engineering. Early and ongoing impact assessments of process integration of the biocatalytic reactor concepts with upstream and downstream steps to evaluate the potential for cost improvements through either biocatalytic or non-biocatalytic process step innovations.

3. Catalytic Processes for Polymers, Co-Polymers, and Key Monomers
   Technology challenges include living polymerization, functional olefin polymerization, higher performance polymers from lower cost feedstocks, speeding design of new polymer families through catalyst structure/function characterization and models linked to polymer structure/function requirements.

4. Catalytic and Biocatalytic Processes for Significantly Reducing Environmental Impacts of Hazardous Catalyst Systems. Technology challenges include conversion to solid acid or base systems from liquid systems, catalyst efficiency, catalyst regeneration and recycling, lowering capital cost of retrofits to new catalyst systems, increasing thermal stability, and the design and control of catalyst acidity.

5. Catalytic and Biocatalytic Systems for Reducing Emissions and Monitoring Impurities in Industrial and Lean-Burn Transportation Applications . Technology challenges include improving catalytic systems for lean burn gasoline and diesel engine advancements that cost effectively control NOx, CO, and HC. Industrial catalytic combustion efficiency, removing impurities from feedstocks prior to processing or from effluent streams, designing and immobilizing catalysts for sensors or effluent treatment, and increased resistance to catalyst poisoning.

   PROCESS INNOVATIONS:

6. Catalyst or Biocatalyst Manufacturing Breakthroughs that Significantly Enhance Catalyst Performance and/or Manufacturing Productivity. Technology challenges include improving performance through tailored interactions between support materials and the catalyst, customizing performance through fabrication, utilizing nanostructure technology and chemical vapor deposition for multilayer catalysts, and extending catalyst lifetimes through immobilization.

7. Bioreactor or Catalytic Reactor Breakthroughs in Engineering, Design, Modeling, and Scale-up that decrease scale-up steps, improve catalyst performance, integrate reaction or separation steps, or enhance transport efficiencies. Technology challenges include characterizing catalyst performance and correlating to transport mechanisms; modeling catalyst kinetics and reactor transport dynamics; recirculating or regenerating catalytic solids; utilizing catalytic distillation or other non-membrane, catalytic-based separations; and utilizing lower cost feedstocks or fewer processing steps for commodity and specialty intermediates.

This second program solicitation will continue the focus on technologies needed to make breakthroughs in the understanding of catalyst structure and function and reduction to design methods at three physical levels: molecular structure and interaction, fabrication methods, and transport process mechanisms. Innovative catalyst characterization techniques for the laboratory and industrial processes, as well as lab scale prototypes and processes, can be integral parts of projects included within this phase of the program. Validation of generic methodologies at pilot-scale levels is encouraged.

Costs for construction of pre-commercial pilot plants within proposals will be evaluated only for 1) novel approaches to catalytic reactor engineering within the Key Reaction systems, and 2) production of catalytic materials, now limited for use by high technical risks to reduce manufacturing costs (this is NOT restricted to the Key Reaction systems). Use of currently available pre-commercial pilot facilities within projects is encouraged. For projects proposing to build pilot facilities, significant pre-pilot laboratory data must be either developed within the project or provided from prior research to document remaining high technical risks and evidence that the scale-up approach will significantly accelerate the efficiency of future scale-up projects. Where this data is developed within the project, a go/no-go quantitative metric must be provided for ATP to evaluate whether or not the construction of the proposed pilot remains appropriate against ATP criteria and the project research results. All pre-commercial scale-up projects must press the state-of-the art in engineering science to reduce scale-up and process integration costs and improve estimates of operational reliability at commercial scales. Pilot projects to confirm process economics without advancing scale-up and dynamic operating control technology will not be funded. Scale-up projects based on traditional engineering practice that do not significantly advance scale-up cost efficiency and success rates beyond current practice will not be funded.

Pre-proposal Process: A non-obligatory, pre-proposal process will be used to benefit proposers, especially those from small and mid-sized companies, who may need early feedback to justify and enhance full proposal development. In addition, it is hoped that the pre-proposal process will enhance the formation of research alliances between companies of various sizes, research institutions and universities by stimulating potential collaborators to solidify their ideas and align responsibilities early. Such alliances may be in the form of joint venture proposals or single applications with strategic use of subcontracts that strengthen overall expertise, industry commitment to commercialization and general technology diffusion. Although submission of pre-proposals is not mandatory, written feedback will be given promptly on the degree of technical risk; conformity to the program scope; business and commercialization plans; and the potential for broad-based economic benefits.

1995 Solicitation Overview: The first solicitation in FY1995 received 51 proposals, identified 14 semi-finalists, and placed 9 project awards (5 Single Awards, and 4 Joint Ventures). Many included the participation of small businesses, universities, and federal laboratories. Three awards involved foreign-owned, U.S. incorporated companies. The funding for the first solicitation resulted in approximately $10 million in first year funding and a total ATP funding commitment of approximately $50 million over five years for those nine projects, and an industry cost-share commitment of over $50 million. Prior to the focused program solicitation three projects were funded through ATP General Competitions to support catalyst manufacturing, biocatalysis, and oxidation reactor concepts. With these three projects included, ATP's catalysis and biocatalysis technology portfolio encompasses 12 projects and a total project investment of over $115 million that is essentially equally shared between ATP and industry. A similar leveraging opportunity for R&D investment is expected in the second solicitation.

Those proposals that were not successful in the FY1995 competition typically were not competitive due to the following criticisms from technical and business reviewers:

1. Lack of adequate technical detail of research tasks or catalyst chemistry, and too much emphasis on overly broad research areas and goals;

2. Little evidence of innovation in the technical approach and too much emphasis on an admirable final goal achieved through conventional technical approaches;

3. Vague technical plan without clear links of the technical tasks to scientific objectives and business goals, without choice-point strategies when competing parallel approaches are proposed, and without recognition of the interdependencies between key technical tasks;

4. Inappropriate level of risk, either too high (essentially "discovery" science that is a basic research proposal), or too low (essentially a request for an "economic" demonstration to overcome market barriers);

5. Inadequate knowledge of prior work in the technology area; and

6. Business plans that are overly general without credible assumptions for the incremental benefits claimed for the U.S. economy beyond the benefits to the participants.

Due to the inherent multinational character of the chemical and catalyst industries, it is critical that industrial proposers study the ATP proposal preparation kit with regard to participation by foreign-owned companies. While the ATP is not precluded from funding limited portions of research tasks that are performed outside the U.S. by either U.S.-owned or foreign-owned companies, the ATP selection criteria to ensure that broad-based economic benefits accrue to the U.S. would normally result in reduced scores for proposals involving significant amounts of such research. In addition, commitment to reasonable commercialization in the U.S. is required. Awards to foreign owned, U.S. incorporated single applicants or joint venture participants require a positive finding for strong economic benefit to the U.S., and similar opportunities for U.S. companies in the proposer's country of origin or incorporation: 1) to participate in government sponsored R&D programs, 2) to engage in direct investment, and 3) to expect adequate and effective protection of intellectual property rights.

Exclusions

The program excludes basic research, R&D not connected to the marketplace, technical areas with little evidence of industrial interest, and efforts without clear need for ATP support.

1. Searches for totally new microorganisms or new catalytic materials with unknown industrial importance are excluded. In contrast, manipulation to improve the performance of known organisms or known exploratory catalyst systems with industrial relevance to the reaction systems noted in the technical scope is included. Manipulation of exploratory catalyst and biocatalyst systems must be supported by preliminary laboratory evidence of feasibility and remaining high technical risk.

2. Catalyst manufacturing techniques to lower production costs and waste must be bounded by the requirements of current or breakthrough commercial applications and not be used as mechanisms to search for unknown catalytic materials with unspecified industrial importance. Catalyst properties for breakthrough process chemistries should have evidence of feasibility through laboratory experimentation, and be used to bound the exploration of relevant manufacturing techniques. Catalyst manufacturing techniques are not limited to the five reaction systems.

3. Development of modeling tools without a commercialization strategy for the modeling tool is excluded. Support for moving computational codes from the public domain into commercial use are included if there remains documented high technical risk.

4. Modeling projects with low technical risk or industrial relevance, or with the appearance of simply garnering subsidies for computational costs, are excluded. Approaches to high technical risks that significantly reduce computational costs and improve model reliability are included.

5. Environmental catalysts for use in mobile sources of emissions, including all types of transportation modes are excluded, IF the proposal does not advance 1) the integration of rational design tools (i.e., process and catalyst level modeling tools), 2) in situ catalyst characterization techniques at operating conditions, or 3) the integration with future advances in lean-burn technology. Integration of catalyst technology with rich burn engines is excluded.

6. Environmental catalysts or biocatalysts for waste site remediation are excluded, catalysts for reducing emissions from an industrial processes, such as those used in reactions, separations, or recycle processes prior to waste disposal are included.

7. Production of polymer composites utilizing catalysis is excluded.

8. Catalytic membranes, which are covered by the ATP Selective Membranes Platform Focused Competition (98-07)

Note that proposals that otherwise meet the ATP criteria but are outside the scope of this focused program may be submitted to an ATP general competition.

Endnotes

1. Data from Chemical Manufacturers Association, "US Chemical Industry Statistical Handbook, 1996" and companion document "The US Chemical Industry Performance in 1996 and Outlook".

2. "Commercial Challenges in the Catalyst and Process Licensing Industries" by Robert Anderson, UOP at CatCon '96.

3. Figures generally quoted by American Chemical Society. See "Catalyst Industry Stresses Need for Partners as Key to Future Success" C&E News, July 11, 1994; also T. Ludermann, CONDEA Chemie GmbH at CatCom '96.

4. See "Biotechnology, bioremediation, and blue genes" Nature Biotechnology, Feb, 1997, pg 110.

"How do the two versions of indigo compare on other criteria? Synthetic indigo production involves eight unit process operations-using and producing highly toxic chemicals- and involves messy, potentially hazardous, processors, including cyanylation, saponification, and sodium-ammonia reactions that require special conditions to protect workers and the environment. Recombinant indigo (via biocatalyst) requires three unit operations -fermentation, cell separation, and product formulation -uses water instead of organic solvents, corn syrup as a carbon source, and produces coproducts (biomass and CO₂) instead of waste products. The economics of the biological process are also appealing.... Recombinant indigo can be offered to textile manufactures at a cost equivalent to the synthetic material".

5. Various presentations at CatCon '96, including Paul Lamb, Englehard Corporation, and J. Ohmer and K. Herbert, Degussa Corporation. Also articles cited in Endnote 3 above.

6. Expanded version created from original presentation by Vince Vilker "Chorismate Metabolic Pathway" at NIST dated May 23, 1997.

7. See "Reacting to Metallocenes" Chemical Week Sept 25, 1996, pg 37 et al.;"Metallocene Polyolefins" Chemical Week May 21, 1997, pg 23 et al.

8. According to estimates by the Office of Technology Assessment; US Congress "Industry Technology, and the Environment: Competitive Challenges and Business Opportunities" dated January, 1994, page 240. In the early 1990s, the chemical and allied product industries invested almost $5B annually for pollution abatement and compliance technologies. This amounted to 20% of the total industry capital expenditures each year. An additional $4.5B was spent on annual operating costs for abatement and control. Eighty percent of these capital costs went into end-of-pipe treatment equipment. A different set of numbers, albeit of the same magnitude, are from the Chemical Manufacturers Association "US Chemical Industry Statistical Handbook, 1996" page 136. Here the estimate is that the chemical industry (excluding refining) is currently spending $1.9B annually for pollution abatement equipment.

9. Telephone conversation with Tom Bradshaw, of The Catalyst Group on Aug 7, 1997. See also Wall Street Journal, Aug 7, 1997, pg 1.

10. See "R&D Outsourcing" in Chemical & Engineering News, Feb 10, 1997, pg 13; also R&D Collaboration around the world" in Chemtech, May, 1997, pg 10.

11. A survey reported by Peter Kilner, Catalytica, Inc at CatCon '96 that "81% of chemical companies report regularly using contract R&D services.

12. See "Innovation in Applied Catalysis", Ian Maxwell CATTECH, March 1997, pg 5-14.

13. See "The US Chemical Industry Performance In 1996 and Outlook" published by Chemical Manufactures Associated. Estimates based on referenced National Science Foundation database.

14. "Catalysis Looks to the Future", 1992 National Research Council (NRC) report. This is one of the most comprehensive looks at federal and industrial funding of catalysis work in the nation. The study was jointly sponsored by the Department of Energy, the National Science Foundation, the National Academy of Engineering, and several companies. The study noted that commercialization of a new catalytic process from discovery of the catalyst to commercial plant start-up may be as long as 10 to 15 years; that while industry account for over 90% of the total R&D investment in catalysis an estimated 90 to 95 percent is dedicated to short term work. Major recommendations included 1) "to encourage industry to assist the funding agencies in identifying... Problems that must be solved to facilitate the translation of new discoveries into viable products and processes; and 2) "increase the level of federal funding in support of catalysis research by at least a factor of two over the next five years (1992-1997)". The study further recommended technical priorities in five key areas :

1) synthesis of new catalytic materials and understanding of the relationships between synthesis and catalyst properties;
2) in situ method for characterizing the composition and structure of catalysts, and structure-function relationships for existing and potential catalysts and catalytic processes of industrial interest;
3) development and application of theoretical methods for predicting structure, stability, energetics, and dynamics of catalyst processes for the design of novel catalytic cycles, materials, and structures;
4) novel catalytic approaches for the production of chemicals and fuels in an environmentally sound fashion; and
5) instrumentation, computational resources, and infrastructure needed to ensure cost-effectiveness of research.

15. "Technology Vision 2020: The Chemical Industry", December, 1996 prepared by the American Chemical Society, American Institute of Chemical Engineers, Chemical Manufacturers Association, Council for Chemical Research, and Synthetic Organic Chemical Manufacturers Association. The Report (page 30-1) details six key industry needs and challenges in chemicals synthesis:

1) Develop new synthetic techniques incorporating the disciplines and approaches of biology, physics, and computational methods;
2) Develop new catalysts and reaction systems to prepare economical and environmentally safe processes with lowest life cycle costs;
3) Develop chemistry for use of alternative raw materials;
4) Develop new synthesis tools to efficiently create multi functional materials than can be manufactured with attractive economics;
5) Develop techniques for stereospecificity or precision in spatial arrangements of molecules; and
6) Develop new cost-effective techniques to create a broader variety of molecular architectures in alternative reaction media.

16. Viewgraphs from OSTP Briefing entitled "New Chemical Science and Engineering Technology, Vision 2020" presented by Victoria Haynes, BF Goodrich Company, undated.

17. See endnote 15.

18. US Department of Energy "Notice of Solicitation for the Chemical Industry Initiative" dated July 23, 1997 and "Chemicals-Related Program Announcements, Solicitations and Requests-for-Proposals" draft dated July 18, 1997.

Date created: November 1997
Last updated: April 8, 2005