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Introduction

U.S. CHEMICAL INDUSTRY

The U.S. chemical industry (excluding the petroleum and pharmaceutical industries) includes 9,000 businesses that develop, manufacture, and market more than 70,000 products. The United States is the world’s largest producer of chemicals; $367 billion in products was shipped in 1995. The chemical industry, the third largest manufacturing sector in the United States, employs one million people and represents approximately 10 percent of all U.S. manufacturing (ACS, 1996). This research-intensive industry spends approximately $17.6 billion annually on research and development (R&D)(DOC, 1996). The success of the U.S. chemical industry is largely attributable to breakthroughs in science and technology.

INDUSTRIAL CATALYSIS

Catalysis has been defined as the process by which chemical reaction rates are altered by the addition of a substance (the catalyst) that is not itself changed during the chemical reaction (ACS, 1996). Catalysts are usually used so that chemical reactions can occur at temperatures and pressures low enough for producers to use economically priced equipment or to ensure that the rate of production of a desired product is greater than the rates of production of undesirable by-products. Catalysis-based chemical synthesis accounts for 60 percent of today’s chemical products and is a factor in 90 percent of current chemical processes (ACS, 1996).

Catalysis is a broad technical field rather than a product. Setting targets for the development of catalytic designs or production is, therefore, different from setting targets for particular products. The chemical industry is so large that general advances in the field, rather than advances in specific



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1 Introduction U.S. CHEMICAL INDUSTRY The U.S. chemical industry (excluding the petroleum and pharmaceutical industries) includes 9,000 businesses that develop, manufacture, and market more than 70,000 products. The United States is the world’s largest producer of chemicals; $367 billion in products was shipped in 1995. The chemical industry, the third largest manufacturing sector in the United States, employs one million people and represents approximately 10 percent of all U.S. manufacturing (ACS, 1996). This research-intensive industry spends approximately $17.6 billion annually on research and development (R&D)(DOC, 1996). The success of the U.S. chemical industry is largely attributable to breakthroughs in science and technology. INDUSTRIAL CATALYSIS Catalysis has been defined as the process by which chemical reaction rates are altered by the addition of a substance (the catalyst) that is not itself changed during the chemical reaction (ACS, 1996). Catalysts are usually used so that chemical reactions can occur at temperatures and pressures low enough for producers to use economically priced equipment or to ensure that the rate of production of a desired product is greater than the rates of production of undesirable by-products. Catalysis-based chemical synthesis accounts for 60 percent of today’s chemical products and is a factor in 90 percent of current chemical processes (ACS, 1996). Catalysis is a broad technical field rather than a product. Setting targets for the development of catalytic designs or production is, therefore, different from setting targets for particular products. The chemical industry is so large that general advances in the field, rather than advances in specific

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catalysts/processes, could have a large impact in terms of economics, the environment, and energy use. 1 POLICY BACKGROUND Traditionally, the chemical industry has funded most of its own R&D. In the last decade or so, because of increased competition and environmental constraints, the industry has shifted its research away from basic research and toward the development of near-term processes and products (ACS, 1996). Although recent improvements in computer-based modeling and instrumentation have revitalized R&D, because of global competition and the long time scale for breakthroughs, and hence the high risk, industry has attempted to leverage its investment in R&D through industry-government partnerships. Technology Vision 2020: The U.S. Chemical Industry, produced by a group of chemical industry trade associations, including the American Chemical Society, the American Institute of Chemical Engineers, the Chemical Manufacturers Association, the Council for Chemical Research, and the Synthetic Organic Chemical Manufacturers Association, is a study of factors that affect the competitiveness of the chemical industry in a rapidly changing business environment (ACS, 1996). Vision 2020 was undertaken in response to a request from the White House Office of Science and Technology Policy for industry advice on how the government could allocate R&D funding to advance the U.S. manufacturing base. More than 200 technical and business leaders participated in the study, which concluded that the growth and competitive advantage of the chemical industry is dependent on both R&D by individual companies and collaborative efforts by industry, government, and academe. Vision 2020 outlines the current state of the chemical industry, provides a vision for the industry in 2020, and identifies the technical advances necessary to make this vision a reality. The report notes that continued advances in chemical synthesis (including catalysis) will be necessary for the U.S. chemical industry to maintain its competitiveness and encourages the industry to develop new synthesis techniques, enhance R&D collaborations in surface and catalytic science, promote the understanding of structure-property relationships in complex molecular architectures, and support fundamental research to advance the use of alternative reaction media (to reduce the use of organic solvents). 1   Catalysis is also a vital component of a number of national critical technologies and an important factor in energy security (Jackson, 2000; Phillips, 1991). This report focuses only on the chemical industry.

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Several specific needs and challenges were identified in Vision 2020, including catalysts and reaction systems for economical and environmentally safe processes with the lowest life-cycle costs; and catalysts to replace toxic and corrosive mineral acids and bases for organic synthesis. The following challenges were also identified: methods of synthesis and catalysis to convert product molecules and polymers back into useful starting materials catalysts with long life and self-repairing capabilities new catalysts for the efficient conversion of biomass and unused by-products into useful raw materials new catalysts for customizing polymer properties (composition, stereochemistry) during synthesis catalysts for reaction pathways focused on ultrahigh selectivity, higher molecularity, higher regiospecificity and stereospecificity, and asymmetric and chiral synthesis Vision 2020 also noted significant changes in the “supply side” of the chemical industry, including reduced time-to-market for new products, shorter production schedules, shorter delivery time, and improved logistics for delivery. Many of these changes are the direct result of new technologies, such as new computer hardware and software, and are expected to lead to lower production costs, faster introduction of new products, and improved environmental performance. However, these changes will also lead to significant changes in R&D on catalysis. The chemical industry, especially the producers of high-profit fine chemicals and specialty chemicals faced with increasing global competition, are under great pressure to accelerate the identification of new catalysts and catalyst compositions for specific transformations. As a consequence, catalytic scientists are increasingly becoming dependent on high-throughput catalyst screening and the use of predeveloped catalysts, as well as a well established understanding of the nature of catalytic processes at the molecular level. Computational processes are increasingly being used to assist in the evaluation and improvement of catalysts identified from high-throughput screening processes and of new catalysts. Tools for faster methods of catalyst discovery and development are not yet fully developed, but they will be critical to the rapid advancement of the chemical industry and are implicit in the Vision 2020 report. As a result of the Vision 2020 report, the Council for Chemical Research created a Chemical Synthesis Team to identify crosscutting and critical needs in catalytic technology. In addition, a catalysis workshop was held on March 20 and 21, 1997, with experts from industry, academia, and government. All participants considered catalysis fundamental to the

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economic and environmental viability of the chemical industry and concluded that advances in catalytic science and technology will be crucial for the chemical industry. The Catalyst Technology Roadmap Report was produced as a result of the workshop (Jackson, 1997). Two major goals emerged from the work of the Chemical Synthesis Team and the workshop: acceleration of the catalyst development process the development of catalysts with selectivity approaching 100 percent Achieving these goals will require high-throughput and diversity in the synthesis and screening of catalysts; faster characterization systems; rational catalyst design using both empirical and fundamental computational techniques; and a better fundamental understanding of intermediate pathways, transition states, and in-situ monitoring. The workshop also identified and ranked areas in which improvement of catalytic processes could have a significant impact. The rankings were based on the following criteria: impact of technology advances, timeliness of the impact, probability of successful development, cost of investment relative to the potential benefits, and appropriateness of government support. The areas for improvement were: selective oxidation, hydrocarbon activation, by-product and waste minimization, stereoselective synthesis, functional olefin polymerization, alkylation, living polymerization, and alternative renewable feedstocks. The following primary needs in catalysis were identified: catalyst design through combined experimental and mechanistic understanding and improved computational chemistry techniques for high-throughput synthesis of catalysts and use of new assays for rapid-throughput catalyst testing, potential combinatorial techniques, and reduction of analytical cycle time by parallel operation and automation better techniques for in-situ catalyst characterization synthesis of catalysts with specific-site architectures A Vision 2020 Catalyst Implementation Team, under the auspices of the Council for Chemical Research, was formed to develop a preliminary list of crosscutting needs and targets and produce a road map of technical targets for achieving the Vision 2020 goals in the area of catalysis. This Catalyst Implementation Team, which included academic and industrial scientists, worked out a consensus on the important areas for future catalysis research. An interim report, issued in March 1998, outlines the future technology

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needs of the chemical industry in the area of catalysis (Haynes, 1998). No timeline for achieving milestones was included. OFFICE OF INDUSTRIAL TECHNOLOGIES The Office of Industrial Technologies (OIT) is part of the U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy. OIT develops advanced energy-efficient technologies, including renewable energy and pollution prevention for U.S. industry. OIT works with industry and other government and nongovernmental organizations to improve the resource efficiency and competitiveness of materials and process industries. It also helps industries identify and pursue technology needs through public/private partnerships. OIT has initiated the Industries of the Future (IOF) Program, a customer-driven program that encourages energy-intensive and resource-intensive industries to work together toward the following objectives: the creation of broad, industry-wide goals for the future identification of specific needs and priorities through industry-developed road maps formation of cooperative alliances to help attain those goals CURRENT STUDY The current study to identify high-impact opportunities for OIT-funded applied research programs was conducted by the National Research Council Committee on Catalytic Process Technology for Manufacturing Applications. The study was sponsored by OIT. The committee was asked to address the following tasks: Identify opportunities for the use of catalytic process technologies in manufacturing applications, emphasizing the IOF and focusing on opportunities for chemical and petrochemical synthesis and processing, including biocatalysis of fossil or petroleum-based materials. Recommend areas for applied R&D in catalytic processing that are consistent with OIT’s program strategy and objectives (i.e. reducing energy and resource consumption and reducing waste generation). Suggest means by which industry can leverage research resources, work by federal programs, including programs at other federal agencies, national laboratories, and other DOE offices.

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The committee reviewed previous studies and was briefed by experts in various catalysis areas. Based on this information and the knowledge and experience of committee members, the committee identified high-impact areas and recommended specific areas for research.