Catalysis for Energy Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program (2009) / Chapter Skim
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5 Analysis of the Catalysis Science Program Portfolio
5 Analysis of the Catalysis Science Program Portfolio
Pages 55-88
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From page 55... ...
METRICS FOR EVALUATING THE CATALYSIS SCIENCE PROGRAM PORTFOLIO In the assessments below, grants are evaluated in terms of the characteristics of the portfolio, their impacts on fundamental science, and their contributions to meeting near-term and long-term national energy goals. The second and third metrics are explained below.
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Heterogeneous catalysis is used to clean flue gases from power plants and to remove toxic gases or odors from industrial production. The use of heterogeneous catalysts to remove sulfur compounds from oil products and to clean flue gases from power plants are the primary reasons for the considerable decrease in the amount of acid rain in recent years.
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Assessment of Heterogeneous Catalysis Portfolio The committee assessed the grants within the heterogeneous catalysis portfolio according to the subareas described below, which are based on how the grant information was provided by the Catalysis Science Program staff. Traditional heterogeneous: Individual investigator grants involving heterogeneous catalysis but not associated with any new programs or initiatives.
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Considering the central role that catalysis plays in traditional and alternative fuel production and the level of funding that is available for the Catalysis Science Program, BES has done an impressive job during the past eight years of providing the nation with fundamental research in heterogeneous catalysis. TABLE 5-1 Distribution of Grants in the Heterogeneous Catalysis Portfolio by Subarea Traditional Hetero- Surface Nano- Other, geneous Science science CSI Theory HFI 1999–2001 28 22 13 -- - 3 16 2002–2004 26 19 20 13(24a)
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Some were principal investigators in the traditional heterogeneous catalysis subarea throughout the period studied. This group includes A
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Surface Science Over the past four decades, the field of surface science -- including reaction, spectroscopic, and imaging studies of single crystals and other model surfaces -- has brought the description of reaction mechanisms, intermediates, and active sites in heterogeneous catalysis from schematic depictions to observable structures. It has contributed substantially to the science of heterogeneous catalysis and in recent years has provided much of the critical experimental database with which to benchmark electronic structure calculations.
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A Dumesic and colleagues discovered that aqueous solutions of oxygenated hydrocarbons with a C:O stoichiometry of 1:1 could be converted with high yields over platinum-based catalysts at temperatures near 520 K to gas mix tures of hydrogen and carbon dioxide containing low concentrations of carbon 1 monoxide (such as 50 ppm)
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. As a result, the "generation gap" in the field of catalysis and in the Catalysis Science Program portfolio noted elsewhere in this report is more of a demographic "cliff" in the surface science subarea.
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1999 2001 2003 2005 2007 ≤ 10 2 0 1 1 1 11–20 10 9 5 5 5 21–30 3 5 8 8 6 31–40 4 4 3 2 1 ≥ 41 0 2 2 4 3 Total 19 20 19 20 16 science relative to Europe and Asia, there has also been a healthy evolution of the field that is well represented in the Catalysis Science Program portfolio, even if not in the static classification of surface science programs within the portfolio. The percentage of projects classified as primarily surface science in the program portfolio has remained fairly constant over the past decade, but a proper assessment of the field must account for other programs in BES that contain substantial support for surface science.
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Contributions to Meeting Energy Goals. During the past decade, the principal investigators in the surface science subarea have made numerous contributions to the mechanistic and structural understanding of catalytic reactions that continue to advance catalysis of reactions and processes with energy implications.
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Impacts on Fundamental Science. Most of the NNI projects focus on synthesis of novel single-site heterogeneous catalysis, nanoparticles as catalysts, or new materials that might lead to a new family of catalysts.
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The nanoscience portfolio contains many projects that involve interesting materials and synthesis schemes (for example, the metal-organic framework materials mentioned above) that could lead to the next generation of catalytic materials.
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workshop report,6 which identified the grand challenge for catalysis science in the 21st century to be developing an understanding of how to design catalyst structures to control catalytic activity and selectivity. The ability to design catalysts, rather than empirically hunt for the proper catalyst, has long been an agreed-upon goal of the catalysis community.
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Thus, the CSI appears to have been quite successful in attracting and supporting new investigators in catalysis during the past five years. The 2002 BESAC report, Opportunities for Catalysis in the 21st Century, identified the following grand challenge in catalysis: "to understand how to design catalyst structures to control catalytic activity and selectivity." The proposals funded under the CSI clearly reflect the response of researchers in the field and of program management to that challenge.
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BES reports, Directing Matter and Energy: Five Challenges for Science and the Imagination and Basic Research Needs: Catalysis for Energy. Research awards under the CSI have incorporated elements of all of the other portions of the Catalysis Science Program portfolio: homogeneous catalysis, heterogeneous catalysis, surface science, nanoscience, biorelated catalysis, theory, and electrocatalysis.
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2005. Shape-controlled Synthesis of Manganese Oxide Octahedral Molecular Sieve Three dimensional Nanostructures.
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2005. Shape-controlled synthesis of manganese oxide octahedral molecular sieve three-dimensional nanostructures.
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. Theory and computation have become an integral part of surface science and heterogeneous catalysis.
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Essentially all of the support for theory is focused on heterogeneous catalysis; computational homogeneous catalysis and biocatalysis do not seem to enjoy the same support. BOX 5-3 Near-Surface Alloys and Core-Shell Nanoparticles An Example of Research with an Important Impact on Fundamental Science and Contributions to Meeting Energy Goals The main objectives of closely combining theoretical modeling with ex perimental synthesis of nanomaterials are to arrive at first-principles design crite ria that are consistent with the synthetic limitations and to advance synthesis and characterization methods to achieve the most revolutionary theoretical constructs.
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Ideally, BES funding should be relatively immune to policy shifts. HOMOGENEOUS CATALYSIS Grants funded by the Catalysis Science Program in homogeneous catalysis and organometallic chemistry deal broadly with the design, synthesis, and 13 Basic Energy Sciences.
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Homogeneous organometallic catalysts have long been used in industry, especially where high activity and selectivity are important. Homogeneous catalysis is a core field of chemistry in which the United States is the leader or among the leaders.14 Recent Nobel prizes have been awarded for work involving olefin metathesis catalysis (Chauvin, Grubbs, and Schrock, 2005)
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Basset at the most recent Catalysis Science Program contractor meeting,16 the understanding of heterogeneous catalysts as proceeding via "surface organometallic fragments" may be used to design singlesite catalysts on surfaces, with an ultimate goal of designing a new generation of hybrid catalysts whose improved reactions can be predicted from simple fundamentals of organometallic homogeneous chemistry. Assessment of the Homogeneous Catalysis Portfolio As is the case in the overall Catalysis Science Program portfolio, most of the grants for homogeneous catalysis were awarded to universities during the period FY 1999 to FY 2007 (Table 5-3)
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For example, polyolefins, the primary products of single-site polymerization, are used to make products for the automotive, personal-care, clothing, durable-goods, and food industries. The value of fundamental ligand design and mechanistic studies in homogeneous catalysis can be seen in the effect of research in homogeneous single-site olefin polymerization catalysis supported by BES.
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Organometallics 9:867-869. The power of breakthroughs in homogeneous catalysis can be seen in the new EPDM polymerization processes, which are so much more efficient, use so much less energy, and require so much less capital than prior technology that much of the world production of this important elastomer uses the new processes.19 This important technologic achievement would have been hindered without the support of DOE funding.
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. Fundamental science that will continue to help us to reach our longterm energy goals has been developed.
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Nevertheless, it must be emphasized that 20 years ago chemists could not design catalysts to do what they now do routinely, that is, "crack" the unactivated C-H bond of simple hydrocarbons or even understand many of the principles that control selectivity of the process. Consistent with progress in the first stage of tapping into the reactivity of the "nonfunctional" C-H group is the large investment that has been made by the Catalysis Science Program portfolio, in which 34 of 140 projects (24 percent)
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One of them is described below. Contributions to Fundamental Science.
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This research can have major implications for the design of future semi-immobilized and site-isolated catalysts in other realms of homogeneous catalysis. Mechanistic studies are the foundation of hypotheses whose testing requires new synthetic approaches.
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In Frontiers in Molecular Catalysis Science, U.S. Department of Energy and Oak Ridge Associated Universities.
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A fundamental issue in catalyst design and mechanistic understanding must be addressed by computational chemistry. There appears to be a deficiency of computational projects that address homogeneous catalysis in the Catalysis Science Program portfolio.
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Nevertheless, the number of these grants in the program portfolio is at an appropriate level considering that asymmetric catalysis research is for the most part well funded by other agencies. Contributions to Meeting Energy Goals.
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Analysis of Homogeneous Catalysis in Biorelated Projects. This portion of the Catalysis Science Program portfolio is difficult to assess because it is only a small component of the overall investment in catalysis.
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Accessed January 13, 2009. Contributions to Fundamental Science.
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Its investment has led to a greater understanding of the fundamental catalytic processes that underlie energy applications, and it has contributed to meeting long-term national energy goals by focusing research on catalytic processes that reduce energy use or explore alternative energy sources. In some areas the impact of the research has been dramatic, while in other areas important advances are yet to be made.
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