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Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
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Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
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Page 2
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
×
Page 3
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
×
Page 4
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
×
Page 5
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
×
Page 6
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
×
Page 7
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
×
Page 8
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
×
Page 9
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
×
Page 10
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
×
Page 11
Suggested Citation:"Summary." National Research Council. 2009. Catalysis for Energy: Fundamental Science and Long-Term Impacts of the U.S. Department of Energy Basic Energy Sciences Catalysis Science Program. Washington, DC: The National Academies Press. doi: 10.17226/12532.
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Page 12

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Summary This report presents an in-depth analysis of the investment in catalysis basic research by the U.S. Department of Energy (DOE) Office of Basic Energy Sciences (BES) Catalysis Science Program.1 Catalysis is essential to our ability to control chemical reactions, including those involved in energy transforma- tions.2 Catalysis is therefore integral to current and future energy solutions, such as the environmentally benign use of hydrocarbons and new energy sources (such as biomass and solar energy) and new efficient energy systems (such as fuel cells).3 On the basis of the information that was evaluated for the prepara- tion of this report, the Committee on the Review of the Basic Energy Sciences Catalysis Science Program (the committee) concludes that BES has done well with its investment in catalysis basic research. Its investment has led to a greater understanding of the fundamental catalytic processes that underlie energy appli- cations, and it has contributed to meeting long-term national energy goals by focusing research on catalytic processes that reduce energy consumption or use alternative energy sources. In some areas the impact of the research has been dramatic, while in others, important advances in catalysis science are yet to be made. OVERVIEW Energy (production, storage, and utilization) constitutes one of the most important and challenging issues in the United States. To achieve its mission to advance the national, economic, and energy security of the United States, DOE 1 For the purposes of the report, the DOE’s basic research in the science of catalysis is defined by the portfolio of grants that are funded by the BES Catalysis Science Program (formerly the Ca- talysis and Chemical Transformations Program). 2 National Research Council. 1992. Catalysis Looks to the Future. Washington: National Acad- emy Press. 3 Basic Research Needs: Catalysis for Energy. U.S. Department of Energy Basic Energy Sci- ences Workshop. http://www.sc.doe.gov/bes/reports/files/CAT_rpt.pdf . Accessed January 30, 2009. 1

2 CATALYSIS FOR ENERGY supports basic physical-science research that focuses on energy-related issues.4 The study of catalysis, the process by which a substance (a catalyst) increases the rate of a chemical reaction, is an important part of the research portfolio. This is because catalysts are essential to energy: they are crucial to the develop- ment of new energy technologies and to the processing and manufacturing of fuels for energy storage.5 Since 1999, the Catalysis Science Program has sponsored more than 1,000 catalysis basic research grants at universities and national laboratories (Figure S-1). National laboratories have received a smaller number of grants, but the dollar amount of the grants has been split evenly between national laborato- ries and universities. For fiscal year (FY) 2007, the program was funded at ap- proximately $38 million (3 percent of the BES budget).6 160 National Laboratory 140 University 120 Number of Grants 100 80 60 40 20 0 1999 2000 2001 2002 2003 2004 2005 2006 2007 Fiscal Year FIGURE S-1 Catalysis basic research grants funded by DOE, FYs 1999–2007. SOURCE: U.S. Department of Energy, Office of Basic Energy Sciences, Ca- talysis Science Program. 4 About DOE. U.S. Department of Energy. http://www.doe.gov/about/index.htm. Accessed May 9, 2008. 5 Industrial Technologies Program: Chemicals Industry of the Future. U.S. Department of En- ergy. http://www1.eere.energy.gov/industry/chemicals/. Accessed May 9, 2008. 6 FY 2009 Congressional Budget Request-- Budget Highlights. U.S. Department of Energy http://www.cfo.doe.gov/budget/09budget/Content/Highlights/Highlight2009.pdf. Accessed May 9, 2008.

SUMMARY 3 The grants in the Catalysis Science Program portfolio are distributed among individual researchers and small groups and cover a variety of research areas. Grants for research in heterogeneous catalysis (multiphase reactions cata- lyzed by solid-state catalysts) include nanoscience, surface science, and theory and have averaged 70 percent of the program’s portfolio. Grants for research in homogeneous catalysis (single-phase reactions catalyzed by molecular catalysts) include biocatalysis and have averaged 30 percent of the portfolio (Table S-1). The program currently funds 170 principal investigators in 78 institu- tions.7 According to demographic information collected by the committee, the typical principal investigator being funded during fiscal years 1999 to 2007 was a full professor who had received a Ph.D. approximately 20 years earlier. TABLE S-1 Funding and Number of Catalysis Science Program Grants for Research in Homogeneous and Heterogeneous Catalysis, FYs 1999–2001, 2002–2004, 2005–2007 Funding Percentage (millions of of Total dollars) Funding No. Grants Heterogeneous catalysis 1999–2001 48 67% 88 2002–2004 67 74% 102 2005–2007 79 73% 137 Homogeneous catalysis 1999–2001 24 33% 50 2002–2004 24 26% 39 2005–2007 30 27% 62 NOTES: Heterogeneous-catalysis grants are focused on multiphase reactions catalyzed by solid-state catalysts and include catalysis science, nanoscience, surface science, theory, and grants under other initiatives. Homogeneous- catalysis grants are focused on single-phase reactions catalyzed by molecular catalysts and include biorelated catalysis. SOURCE: U.S. Department of Energy, Office of Basic Energy Sciences, Ca- talysis Science Program. 7 See Appendix F for a list of the names and affiliations of principal investigators who are be- ing funded by the program in FY 2008.

4 CATALYSIS FOR ENERGY In 2005, Congress passed the Energy Policy Act, which instructed DOE to ask the National Academies to review the Catalysis Science Program (H.R. 6, SEC. 973). BES then called upon the National Academies in 2007 to perform the following tasks: • Examine the BES research portfolio in catalysis and identify whether and how it has advanced fundamental science. • Discuss how the BES research portfolio in catalysis contributes and is likely to contribute to meeting immediate and long-term national en- ergy goals, such as reducing the nation’s dependence on foreign sources of energy. A committee of experts in heterogeneous catalysis, homogeneous ca- talysis, biocatalysis, photocatalysis, surface science, and materials science was convened. The committee, overseen by the Board on Chemical Sciences and Technology, held three meetings during which data from briefings (see Appen- dix C) and literature reviews were evaluated to determine the committee’s find- ings and recommendations. Impact of the Catalysis Science Program on Fundamental Science and Future Contributions to National Energy Goals For the purposes of this study, the committee defined the fundamental science of catalysis as the general understanding of or insight into a catalysis system or a material that is fundamental enough to be applied to more than one specific catalyst. Examples of fundamental science include the development of quantitative models of a class of reactions (such as hydrocarbon oxidation) on a class of catalysts (such as noble metals), the synthesis of a new class of materi- als (such as zeolites), or the understanding of the reaction or surface mecha- nisms of a class of catalysts (such as transition metal oxides). Additionally, the committee identified the national energy goals to be the improved production and use of current and future energy sources. Highlights Examples of areas where the Catalysis Science Program has had a sig- nificant impact on fundamental science or has made contributions to meeting national energy goals are provided below and in Chapter 5.

SUMMARY 5 Modeling Catalytic Structures and Their Reaction Environment By funding the development of computation methods for the analysis of heterogeneous catalysis for the past 10 years, the Catalysis Science Program has been the main contributor to the growth of theoretical understanding and modeling of surface catalytic structures. As a result, it is now possible to calcu- late activation energies of elementary surface reactions for various reactions and catalysts and to understand the trends in reactivity from one catalyst to the next. For instance, see the work of the Barteau,8 Mavrikakis,9 and Neurock10. Nanostructured Metal Oxides During the past few years, catalysis scientists have dramatically im- proved their ability to design and synthesize inorganic sites with controlled size, atomic connectivity, and hybridization with either organic or other inorganic superstructures. The resulting materials contain chemical functions and physical properties that can be tuned for energy conversion, petrochemical synthesis, and environmental reactions. Several of the groups that have been funded by the Catalysis Science Program have made contributions to this area of fundamental science, such as Bell,11 Guliants,12 Hrbek, 13 Iglesia,14 Peden,15 Suib,16 and Wachs.17 8 Linic, S., J. Jankowiak, and M. A. Barteau. 2004. Selectivity driven design of bimetallic eth- ylene epoxidation catalysts from first principles. J. Catal. 224:489-493. 9 Zhang, J., M. Vukmirovic, Y. Xu, M. Mavrikakis, R.R. Adzic. 2005. Controlling the catalytic activity of platinum-monolayer electrocatalysts for oxygen reduction with different substrates. Angew. Chem. Int. Ed. 44:2132-2135. 10 Pallassana, V., and M. Neurock. 2000. Electronic factors governing ethylene hydrogenation and dehydrogenation activity of pseudomorphic PdML/Re(0001), PdML/Ru(0001), Pd(111), and PdML/Au(111) surfaces. J. Catal. 191:301-317. 11 Rhodes, M.J., and A.T. Bell. 2005. The Effects of Zirconia Morphology on Methanol Synthe- sis from CO and H2 over Cu/ZrO2 Catalysts: Part II – Transient Response Infrared Studies J. Catal. 233:210-220. 12 Guliants, V. V., M. A. Carreon, Y. S. Lin. 2004. Ordered mesoporous and macroporous inor- ganic films and membranes. J. Membr. Sci. 235(1-2):53-72. 13 Rodriguez, J.A., S. Ma, P. Liu, J. Hrbek, J. Evans, M. Perez. 2007. Activity of CeOx and TiOx nanoparticles grown on Au(111) in the water-gas shift reaction. Science 318(5857):1757-1760. 14 Liu, H. and E. Iglesia. 2005. Selective oxidation of methanol and ethanol on supported ruthe- nium oxide clusters at low temperatures. J. Phys. Chem. B 109(6):2155-2163. 15 Herrera, J.E., J.H. Kwak, J.Z. Hu, Y. Wang, C.H.F. Peden, J. Macht, and E. Iglesia. 2006. Synthesis, characterization, and catalytic function of novel highly dispersed tungsten oxide catalysts on mesoporous silica. J. Catal. 239:200-211. 16 Yuan, J.K., W.N. Li, S. Gomez, S.L. Suib. 2005. Shape-controlled synthesis of manganese oxide octahedral molecular sieve three-dimensional nanostructures J. Am. Chem. Soc. 127(41):14184-14185. 17 Wachs, I.E., Y. Chen, J.M. Jehng, L.E. Briand, T. Tanaka. 2003. Molecular structure and re- activity of the Group V metal oxides. Catal. Today 78(1-4):13-24.

6 CATALYSIS FOR ENERGY Conversion of Biomass for Energy Purposes The potential of biomass as an alternative source of energy has opened up a field of research that may have a substantial impact on the advancement of science and on progress toward meeting the nation’s energy goals. Within the program’s grant portfolio, Dumesic and colleagues have made a number of dis- coveries that were inspired by initial work that deal with the selectivity for cleavage of C-O versus C-C bonds in oxygenated hydrocarbon intermediates on metal surfaces.18 This work has led to the recent success of a promising biore- finery concept.19 Single-Site Polymerization Catalysis is linked to energy with respect to the large amount of fossil fuel that is consumed by the chemical industry, which DOE estimates to be al- most 30 percent of all U.S industrial energy consumption.20 Fundamental re- search on ligand design and mechanistic studies by Bercaw and colleagues, 21 and expanded upon by other researchers,22 has resulted in the development of highly active single-site polymerization catalysts that are now used by U.S. in- dustry to produce over 2 billion pounds of polyolefins a year. The new polym- erization processes are more efficient, use less energy, and require less capital than prior technology, which has impacted polymer production around the world.23 FINDINGS AND RECOMMENDATIONS After careful review of the research portfolio (grant titles, abstracts, in- dividual researchers), especially for the fiscal years 1999 to 2007, the committee concludes that BES has done well with its investment in catalysis basic research through the Catalysis Science Program. The program’s success can be attributed to key management decisions over the past eight years that have led to a current 18 Cortright, R. D., R. R. Davda, and J. A. Dumesic. 2002. Hydrogen from catalysis reforming of biomass-derived hydrocarbons in liquid water. Nature 418:964-967. 19 Cho, A. 2007. James Dumesic Profile: Catalyzing the emergence of a practical biorefinery. Science 315:795. 20 Industrial Technologies Program: Chemicals Industry of the Future. U.S. Department of En- ergy. http://www1.eere.energy.gov/industry/chemicals/. Accessed May 9, 2008. 21 Shapiro, P.J., E. Bunel, W.P. Schaefer, and J. E. Bercaw. 1990. Scandium complex [{(.eta.5- C5Me4)Me2Si(.eta.1-NCMe3)}(PMe3)ScH]2: A unique example of a single-component .alpha.- olefin polymerization catalyst. Organometallics 9:867-869. 22 McKnight, A. L., and R. M. Waymouth. 1998. Group 4 ansa-cyclopentadienyl-amido cata- lysts for olefin polymerization. Chem. Rev. 98:2587-2598. 23 Chum, P. S., W. J. Kruper, and M. J. Guest. 2000. Adv. Mater. 12:1759-1767.

SUMMARY 7 funding distribution that advances catalysis science in general and keeps the development of energy-related technologies as a long-term goal. The program has maintained support for many well-established and world-renowned leaders in catalysis and, at the same time, has brought in many new researchers. The DOE Catalysis Science Initiative (CSI) has been a particularly effective mecha- nism for bringing to the program new funds, new researchers, and innovative research topics—especially in heterogeneous catalysis. However, there are variations in the quality and relevance of the research in the program’s portfolio, as summarized in the committee’s main findings and recommendations below. FINDINGS The Catalysis Science Program portfolio is distributed between the two main types of catalysis: heterogeneous and homogenous, each of which is as- sessed separately below. The committee has made this distinction for conven- ience, based on the traditional division in the science. However, researchers are increasingly crossing the traditional barriers between heterogeneous and hetero- geneous catalysis, blurring the distinction between the two (see the discussion on Contractor Meetings in Chapter 4), which the committee views as a definite positive development. Heterogeneous Catalysis Research in heterogeneous catalysis accounts for the largest portion of the program’s portfolio. For the past eight years (FY 1999–FY 2007), the pro- gram has made substantial progress in its support of the experimental and theo- retical understanding of multiphase (heterogeneous) catalytic systems, surfaces, and nanoscale structures. Contributions of the portfolio to national energy goals are also discussed where appropriate. Traditional Heterogeneous Catalysis grants are awarded to individual investi- gators. These grants have been indispensable in establishing a long-term funding basis for several leading U.S. researchers in the field. The portfolio is highly important to research on the energy efficiency of current chemical transforma- tion processes and on alternative energy solutions. Pioneering work has been conducted in the areas of short-residence-time reactors; basic and acidic proper- ties of catalysts using various probes and spectroscopic techniques; and aque- ous-phase reforming of biomass for energy purposes. Surface Science grants focus on achieving a better understanding of heteroge- neous catalytic surfaces. Since its inception, the Catalysis Science Program has supported U.S. leaders in surface science and is now seeing a second generation

8 CATALYSIS FOR ENERGY of principal investigators, many of whom are graduate and postdoctoral students of the science’s pioneers. During the past decade, the principal investigators have made numerous contributions to the mechanistic and structural understand- ing of catalytic reactions, which continue to advance catalysis of energy proc- esses. Examples of this work include hydrogenation and dehydrogenation, re- forming, selective oxidation, heteroatom removal, surface photochemistry and catalysis, structure and dynamics of catalyst surfaces, and bimetallic and alloy systems. The work is the foundation of the grand challenge to “Understand the Mechanisms and Dynamics of Catalyzed Transformations,” which is articulated in the recent report of the DOE Basic Research Needs in Catalysis for Energy workshop. 24 Research and researchers funded by surface science grants also have contributed substantially to the growth of nanoscience and theory. Historically much of heterogeneous catalysis and the research supporting it have been at the nanoscale. However, the increased and broader focus on nanoscience at the na- tional level has changed the emphasis in surface science. During the most recent three-year time period, approximately one-half of the projects focused primarily on surface reaction mechanisms, and the other half focused more on surface structure. Nanoscience grants focus on emergent catalytic properties at the nanometer scale. Funding for these grants began in 2001 as a result of the National Nanotechnology Initiative (NNI).25 Most of the NNI-funded work concentrates on the synthesis of novel single-site heterogeneous catalysts, nanoparticle cata- lysts, or new materials that might lead to a new family of catalysts. New materi- als are explored through new synthesis schemes that are used to make catalytic porous solids or by incorporating catalytic species into solid supports. Ten awards were originally funded under the NNI, and seven of them were still be- ing funded in 2007. Overall, the recent influx of funding for the Catalysis Sci- ence Program under the NNI has led to funding of several new investigators. Catalysis Science Initiative (CSI) grants were first awarded in 2003 and were given to multi-investigator, multidisciplinary teams mainly involved in hetero- geneous catalysis research. Few grants have been awarded for research in ho- mogeneous catalysis or biocatalysis, despite the initiative’s broader goal to de- velop “combined experimental and theoretical approaches to enable molecular- level understanding of catalytic reaction mechanisms.” Although the 11 pro- grams currently funded by the CSI are less than six years old, they already rep- resent approximately 20 percent of the heterogeneous catalysis portfolio and 24 Basic Research Needs: Catalysis for Energy. U.S. Department of Energy Basic Energy Sci- ences Workshop. http://www.sc.doe.gov/bes/reports/files/CAT_rpt.pdf . Accessed January 30, 2009. 25 The NNI is an interagency program to coordinate federal nanotechnology research and de- velopment. Investments in NNI are overseen by the President’s Council of Advisors on Science and Technology and the program is reviewed every three years by the National Research Council.

SUMMARY 9 have been successful in attracting and supporting investigators new to the field. This record suggests that the CSI has added value to the Catalysis Science Pro- gram and has advanced the field of catalysis. Theory grants focus on theory, modeling, and simulation. Grants in other cate- gories include theory but not as a main focus. Because the field is new, several grants have been used to build programs. The catalysis theory portfolio is con- sidered to be of a high international standard. The list of grantees includes most of the leading U.S. researchers in the field. However, the current portfolio is somewhat lacking in the development of theoretical and computational methods, as well as in work focused on homogeneous catalysis and biocatalysis. Hydrogen Fuel Initiative (HFI) grants focus on hydrogen production, storage, and use and mainly involve electrocatalysis. Many of the HFI-funded projects study the fundamental aspects of catalysis related to specific applications, such as catalysis for fuel cells or for reforming. Because funding began in FY 2005 for most electrocatalysis projects and in FY 2007 for other projects, it is difficult to assess the impact of this body of work. However, the collection of electro- catalysis and catalysis research in the portfolio is appropriate. The research mostly reflects the technical challenges that arise when fuel hydrogen is pro- duced from hydrocarbon resources (for example, carbon monoxide poisoning on platinum electrodes and the use of catalysts for reforming methane) rather than from electrolysis of water by solar or nuclear means. In addition, and similar to the CSI, these new HFI-funded projects have attracted new researchers to the Catalysis Science Program. Homogeneous Catalysis Grants for research in homogeneous catalysis constitute a smaller por- tion of the current portfolio but have had an important impact on the Catalysis Science Program. For FY 2007, the grants were divided into two main research topics: approximately one-half involved C-H activation, and the other half in- volved inorganic synthesis (including inorganic single sites and polymerization). The committee also assessed the research topics of homogeneous catalysis in organic synthesis and in biorelated projects. Single-Site Polymerization grants have made significant contributions to the understanding of fundamental catalysis. Single-site polymerization is one of the important advances in catalysis of the past 25 years. The Catalysis Science Pro- gram has strongly supported single-site polymerization research from the incep- tion of the field and must be credited with having a great impact on its develop- ment. This is an excellent example of the value of basic research and of how funding productive, well-qualified individual principal investigators can lead to

10 CATALYSIS FOR ENERGY a successful commercial result of huge importance to chemical production and energy utilization. C-H Activation and Functionalization grants have been a part of the Catalysis Science Program for a long time. The program has made major contributions to successes in fundamental research in this area. The ultimate goal of research in C-H activation catalysis is to find catalysts that will incorporate C-H activation into hydrocarbon-conversion technology, which will lead to functionalized compounds needed for feedstocks in the chemical industry or to the conversion of methane into useful liquid transportation fuels. However, the program has limited its impact by focusing its support on studies of C-H activation. Simple functionalization of hydrocarbons after C-H activation has not been realized, and new ideas are needed. Designs based on alkyl group transfer to a second metal or on bifunctional ligands are possibilities. The study of C-H functionali- zation in biological processes also could help to inform research in this area. Homogeneous Catalysis in Organic Synthesis grants are a very small but still important part of the Catalysis Science Program portfolio. For example, the high inherent selectivity of homogeneous catalysts allows the production of molecules of desired handedness or enantioselectivity (asymmetric catalysis), which is critical for the synthesis of fine chemicals, pharmaceuticals, agricul- tural chemicals, and electronic material. The selectivity of these catalysts pre- sents the potential to conserve resources, increase energy efficiency, and reduce waste. Biorelated grants are another small but important part of the Catalysis Science Program portfolio. Biological processes provide understanding of important catalytic reactions such as C-H functionalization. Many projects in the homoge- neous catalysis portfolio are described as bioinspired, but there are only a few examples of research that carefully analyzes the mechanistic implications of enzyme active sites and the requirements met by the surrounding protein matrix. Several of the program’s principal investigators are active in bioinorganic chem- istry but receive support for that work from government agencies other than DOE. RECOMMENDATIONS The Catalysis Science Program should continue its current approach to funding decisions. Multi-investigator and interdisciplinary programs such as the Catalysis Science Initiative should remain a part of the portfolio, but future teams might benefit from the inclusion of more homogeneous catalysis and bio- catalysis researchers that are interested in energy solutions. The program should utilize future funding initiatives as a mechanism to maintain the balance of ex-

SUMMARY 11 perienced and new researchers in the program and to explore new approaches to carrying out research. Influences on the Portfolio The Catalysis Science Program should continue to broaden participa- tion in its contractor meetings and other activities. Non-DOE sponsored work- shop organizers and grantees funded by other Office of Basic Energy Sciences programs should be invited to attend the Catalysis Science Program’s activities to provide a more diverse influence on the portfolio. This is particularly impor- tant in the development of research directions that will have a long-term impact on the program. Principal Investigators The Catalysis Science Program should continue on its current path of maintaining support for productive, long-term researchers and of recruiting new researchers. The program also must ensure that the best researchers are identi- fied and supported—this is especially important in heterogeneous catalysis, be- cause program funding is essential to the success of a heterogeneous catalysis researcher (see Chapter 3). The balance of funding for individual investigators and small groups should also be maintained. Heterogeneous Catalysis The distribution of grants in the heterogeneous catalysis portfolio should be changed slightly. Studies on high surface area catalysts, surface sci- ence, nanoscience, and electrocatalysis should be maintained, but there should be a stronger emphasis on studies that explore catalyst design and new synthesis methods, unique reactor systems, unique characterization techniques, and com- pletely new chemical reactions. Support for the development of theoretical methods also should feature more prominently in the portfolio. Homogeneous Catalysis A balanced homogeneous catalysis portfolio should extend beyond in- dividual mechanistic steps to include greater development of new catalytic sys- tems and reactions. The portfolio can be improved by pursuing opportunities in C-H bond functionalization, new approaches to transition-metal catalysis, and electrochemical catalysis (small molecule homogeneous catalysts supported on

12 CATALYSIS FOR ENERGY electrodes). In addition, there should be a greater emphasis on reducing highly oxidized compounds such as bioderived materials into fuels and feedstocks, and on bioinspired catalytic processes. CONCLUSION The Catalysis Science Program is the primary funder of catalysis basic research in the United States, especially in the area of heterogeneous catalysis. The program has supported many well-established researchers who are world leaders in catalysis science. It has also supported many new researchers, who have largely entered the program through special initiatives, such as the Cataly- sis Science Initiative and the Hydrogen Fuel Initiative. The program has and should continue to play a key role in meeting national energy needs.

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This book presents an in-depth analysis of the investment in catalysis basic research by the U.S. Department of Energy (DOE) Office of Basic Energy Sciences (BES) Catalysis Science Program. Catalysis is essential to our ability to control chemical reactions, including those involved in energy transformations. Catalysis is therefore integral to current and future energy solutions, such as the environmentally benign use of hydrocarbons and new energy sources (such as biomass and solar energy) and new efficient energy systems (such as fuel cells).

Catalysis for Energy concludes that BES has done well with its investment in catalysis basic research. 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 consumption or use alternative energy sources. In some areas the impact of the research has been dramatic, while in others, important advances in catalysis science are yet to be made.

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