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2 Overview of the Catalysis Science Program This chapter presents an overview of the history, budget, and current status of the Catalysis Science Program, through which the U.S. Department of Energy (DOE) provides support for catalysis basic research. HISTORY The Office of Science, one of DOE’s eight program offices, is respon- sible for supporting basic research in the physical sciences (Figure 2-1). Funda- mental research is managed by the Office of Science through six interdiscipli- nary program offices: Advanced Scientific Computing Research, Basic Energy Sciences (BES), Biological and Environmental Research, Fusion Energy Sci- ences, High Energy Physics, and Nuclear Physics.F1 Of those, BES is responsible F for fundamental research in the natural sciences that are applicable to improving energy-related technologies, understanding and mitigating environmental im- pacts of energy use, and developing the knowledge and tools needed to strengthen national security.F2 BES supports research through its divisions of F Materials Sciences and Engineering; Chemical Sciences, Geosciences, and Bio- sciences (CSGB); and Scientific User Facilities. The Catalysis Science Program is in CSGB, along with five other programs: Atomic, Molecular, and Optical Sciences; Chemical Physics Research; Heavy Element Chemistry; Solar Photo- chemistry; and Separations and Analysis. 1 About the DOE Office of Science. U.S. Department of Energy. http://www.science.doe.gov/about/. Accessed February 2, 2009. 2 Office of Basic Energy Sciences. U.S. Department of Energy. http://www.sc.doe.gov/bes/bes.html. Accessed February 2, 2009. 21

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22 CATALYSIS FOR ENERGY U.S. Department of Energy Office of Science Office of Office of Advanced Office of Basic Office of Biological and Office of Office of High Scientific Energy Nuclear Environmental Fusion Energy Energy Computing Sciences Physics Research Sciences Physics Research Chemical Sciences, Geo- Scientific User Facilities Materials Sciences and sciences, and Biosciences Engineering Catalysis Science FIGURE 2-1 Organizational structure of U.S. Department of Energy Office of Science. SOURCE: Adapted from “NAS Review of the BES Catalysis Science Program,” presentation by Eric Rohlfing, Office of Basic Energy Sciences (see Appendix C). BUDGET As shown above, funding for the Catalysis Science Program originates in congressional appropriations for the Office of Science. 3 In 2007, the Office F F of Science was allocated $3.8 billion (16 percent of DOE’s total budget). Almost one-third of the Office of Science budget is allocated to BES. In fiscal year (FY) 2007, approximately $38 million, or 3 percent, of the BES budget was allocated to the Catalysis Science Program. The budget for catalysis science has in- creased since 2001 largely because of the Catalysis Science Initiative and new funding for the Hydrogen Fuel InitiativeF4 (Figure 2-2). F 3 Office of the Chief Financial Officer. U.S. Department of Energy. http://www.cfo.doe.gov/crorg/cf30.htm. Accessed January 9, 2009. 4 Funds for the Catalysis Science Initiative were made available through restructuring of exist- ing BES budgets and funds. Funds for the Hydrogen Fuel Initiative were newly appropriated and provided in addition to the existing BES budget.

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23 OVERVIEW OF THE CATALYSIS SCIENCE PROGRAM 40 240 Catalysis Science (Millions of Dollars) 36 CSGB Division (Millions of Dollars) 200 32 28 160 24 20 120 16 80 12 Catalysis Science 8 CSGB Division 40 4 0 0 2001 2002 2003 2004 2005 2006 2007 Fiscal Year FIGURE 2-2 Comparison of Catalysis Science Program and CSGB funding, FYs 2001–2007. SOURCE: “NAS Review of the BES Catalysis Science Program,” presentation by Eric Rohlfing, Office of Basic Energy Sciences (see Appendix C). Over the past eight years, three funding initiatives—in nanoscience, hydrogen fuel, and catalysis science—have played an important role in shaping the Catalysis Science Program portfolio. The initiatives are briefly described below and will be discussed in more detail in Chapters 3 and 4. Nanoscience Initiative During the Clinton administration (1993–2001), the National Nanotechnology Initiative was created to organize research funding for nano- scale science, engineering, and technology among government agencies.F5 In F DOE, research focusing on emergent properties at the nanoscale is spread across BES programs, including the Catalysis Science Program. The total funding for research identified as related to nanoscience in the Catalysis Science Program for FY 1999 to FY 2007 was approximately $37.7 million, which included new money for the program, not just for the reorganization of grants. 5 National Nanotechnology Initiative. www.nano.gov. Accessed February 2, 2009.

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24 CATALYSIS FOR ENERGY Hydrogen Fuel Initiative President George W. Bush, in his 2003 State of the Union address, an- nounced a plan to decrease the nation’s dependence on foreign oil by developing hydrogen fuel-cell technology through the Hydrogen Fuel Initiative (HFI). In response to the announcement, DOE sponsored new research and the DOE Hy- drogen Program. The HFI was appropriated $1.2 billion by Congress for re- search related to hydrogen fuel-cell technology. The HFI increased the funds available for research projects throughout DOE (Table 2-1). Since 2004, BES has received more than $130 million for the HFI. The funds support research that focuses on novel materials for hydrogen storage, functional membranes, and nanoscale catalysts. A one-time funding increment of $50 million was allotted to CSGB, including approximately $12 million for the Catalysis Science Program. Catalysis Science Initiative The Catalysis Science Initiative was created as a mechanism to encour- age “high-risk, long-term, multi-investigator, multidisciplinary research on the science of catalysis.”F6 In 2003, 13 new groups were funded with budgets of up F to approximately $900,000 per year. Multi-investigator teams were sought, but industry and single investigators were not prevented from competing for Cataly- sis Science Initiative awards. CURRENT STATUS As the largest federal supporter of fundamental research in heterogene- ous and homogeneous catalysis in the United States, DOE’s Catalysis Science Program funded more than 1,000 research grants in catalysis from FY 1999 to FY 2007 (Figure 2-3). Those grants were provided to individual researchers and small groups in academe and at national laboratories. The program encourages multidisciplinary collaboration between its researchers and supports research that encompasses different types of catalysts, catalytic processes, and tech- niques, which will be described in more detail below. In addition to research grants, the Catalysis Science Program supports research centers and workshops as other mechanisms for sharing knowledge and fostering collaboration. 6 U.S. Department of Energy. 2003. Office of Sciences Notice 03-16, Catalysis Science. http://www.science.doe.gov/grants/Fr03-16.html. Accessed February 2, 2009.

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25 OVERVIEW OF THE CATALYSIS SCIENCE PROGRAM TABLE 2-1 Hydrogen Fuel Initiative Budget (millions of dollars) FY FY FY FY FY FY 2009 2004b 2005b 2006b 2007b 2008 Request 2001a Department/Office Energy/Energy Effi- 73.0 144.9c 166.8c 153.5c 189.6 211.1 177.7 ciency and Renewable Energy Energy/Fossil Energy 16.5d 0.0 4.9 21.0 23.0 24.7 11.4 (Coal) Energy/Nuclear 6.2e 8.7e 24.1e 0.0 18.8 9.9 16.6 Energy Energy/Basic Energy 0.0f 0.0 29.2 32.5 36.4 36.4 60.4 Sciences Transportation 0.0 0.6 0.5 1.4 1.4 1.4 1.4 TOTAL 73.0 156.6 221.7 232.5 269.2 283.5 267.5 a Shown for comparison; 2004 was first year for the HFI. Reflects funding for baseline that the HFI augments or redirects. b Reflects rescissions, general reductions, and other adjustments included in rele- vant appropriations. c Includes $42.0 million in FY 2004, $40.2 million in FY 2005, and $42.5 million in FY 2006 of congressionally directed spending. d Includes $3.0 million in FY 2005 of congressionally directed spending. e Includes $2.0 million in FY 2004, $4.0 million in FY 2005, and $5.0 million in FY 2006 of congressionally directed spending. f Base funding for hydrogen-related activities in BES was roughly $8.0 million in 2004; these activities have been reoriented and expanded to support the goals of the President’s HFI in 2005. SOURCE: DOE Hydrogen Program: Budget. U.S. Department of Energy. http://www.hydrogen.energy.gov/budget.html. Accessed February 5, 2009.

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26 CATALYSIS FOR ENERGY 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 2-3 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. Programmatic Activities BES states that it strives to understand how electronic, molecular, and material structures determine reaction mechanisms and kinetics and to control mechanisms and kinetics by means of catalytic structures designed a priori.F7 F Support of research grants to university and national laboratories is the primary mechanism for achieving these goals. The program also funds facilities and pos- sibly will fund centers in 2009. Program progress is monitored through contrac- tor meetings and evaluation by the Basic Energy Sciences Advisory Committee (BESAC). These activities are discussed in more detail in Chapter 5. Research Grants As mentioned earlier, the Catalysis Science Program has sponsored more than 1,000 research grants at universities and national laboratories since FY 1999 (Figure 2-3). Universities have received a larger number of grants than national laboratories, but the overall dollar amount for grants has been split al- most equally between universities and national laboratories. For example, the average grant size in FY 2005 was approximately $235,000 per year for three years (see Table 1-1). However, the average grant size for universities was ap- proximately $140,000 per year, and the average for national laboratories was approximately $700,000 per year. 7 “Catalysis Science Program: Chemical Transformations Team,” presentation to the Committee on the Review of the Basic Energy Sciences Catalysis Science Program, January 10, 2008 by Raul Miranda, Office of Basic Energy Sciences (see Appendix C).

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27 OVERVIEW OF THE CATALYSIS SCIENCE PROGRAM Projects funded by the Catalysis Science Program are distributed among the following areas: • Homogeneous catalysis • Heterogeneous catalysis • Surface science • Nanoscience • Catalysis Science Initiative • Biorelated catalysis • Theory • Hydrogen Fuel Initiative These areas overlap in that more than one aspect of catalysis may be needed to address a single research question. DOE recognizes the importance of multidisciplinary collaboration to address modern catalysis-related issues, but grants typically are provided to individual investigators. The Catalysis Science Program staff says that it does not have a fixed target allocation of single- investigator versus multi-investigator projects; however, multi-investigator and multidisciplinary collaboration is encouraged and is often specified in requests for applications. Facilities In fulfillment of its mission, BES plans, constructs, and operates user facilities that are available for academic, national laboratory, and industrial sci- entists.F8 The facilities provide specialized instrumentation and expertise that are F not available in the researchers’ own laboratories. The Synchrotron Catalysis Consortium is a group of academic, national laboratory, and industrial institu- tions specifically funded by the Catalysis Science Program. It leverages re- sources at the National Synchrotron Light Source, specifically two beamlines, and promotes “the utilization of synchrotron techniques to perform cutting-edge catalysis nano-science research under in-situ conditions.” The consortium con- sists of principal investigators and others from academic, national, and industrial laboratories who have extensive catalysis expertise. It provides expert staff, training courses, and facilities in an effort to assist in the development of science and techniques in the catalysis community.F9 F Research Centers In an effort to guide research, BES sponsored 12 workshops that at- tracted participants from academe, industry, and national laboratories. In re- 8 BES Scientific User Facilities. Office of Basic Energy Sciences. http://www.er.doe.gov/bes/BESfacilities.htm. Accessed February 2, 2009. 9 Synchroton Catalysis Consortium. Yeshiva University. http://www.yu.edu/scc/. Accessed Feb- ruary 2, 2009.

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28 CATALYSIS FOR ENERGY sponse to recommendations resulting from the workshops, BES proposed a two- pronged approach to fostering multidisciplinary collaboration to address critical scientific challenges related to energy: multi-investigator research in Energy Frontier Research Centers (EFRCs)F10 and enhancement of Single-Investigator F and Small-Group (SISGR)F11 projects that now form the bulk of the BES core F research portfolio. DOE posted a funding opportunity announcement for the first EFRCs in early spring 2008 and expects to begin distributing EFRC awards of $2–5 million per year for five years beginning in FY 2009 ($100 million in new funds anticipated in the FY 2009 budget). Approximately $60 million also will be available for SISGR awards; the initial award period is expected to be three years. Single-investigator awards are expected to be for approximately $150,000–300,000 per year, and small-group awards for $0.5–1.5 million per year. In addition, the Catalysis Science Program is using the Nanoscale Sci- ence Research Centers (NSRCs), which are national user facilities created by BES to support science in nanomaterials and nanosystems, instrumentation, and theory. Two of the NSRCs—at Oak Ridge National Laboratory and at Brook- haven National Laboratory—focus on catalysis. The Argonne National Labora- tory NRSC also has substantial core strength in catalysis. Contractor Meetings Since 1999, the Catalysis Science Program has conducted annual con- tractor meetings as a means of sharing information and encouraging contact among and within disciplines. Contractor meetings differ from regular profes- sional conferences. These meetings are designed to provide a sense of partner- ship among principal investigators by having them identify future directions for their core funding program (such as the Catalysis Science Program). Therefore, the contractor meetings are limited to current principal investigators and selected outside speakers. The meetings are intended to foster in-depth discussion of re- cent research results and of needs and opportunities for the program. Contractor meetings are discussed in more detail in Chapter 4. Basic Energy Sciences Advisory Committee The BES Advisory Committee (BESAC) is charged with providing in- dependent advice to DOE on the complex scientific and technical issues that arise in the planning, management, and implementation of the BES program.F12 F BESAC periodically reviews BES program elements and provides guidance on program directions, priorities, and funding. BESAC was involved in spawning 10 Energy Frontier Research Centers. U.S. Department of Energy Basic Energy Sciences. http://www.science.doe.gov/bes/EFRC.html. Accessed December 19, 2008. 11 Single-Investigator and Small- Group Research. U.S. Department of Energy. http://www.er.doe.gov/bes/SISGR.html. Accessed December 19, 2008. 12 Basic Energy Sciences Advisory Committee (BESAC). Department of Energy. http://www.sc.doe.gov/bes/BESAC/BESAC.htm. Accessed February 2, 2009.

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29 OVERVIEW OF THE CATALYSIS SCIENCE PROGRAM the 12 BES workshops that led to the development of EFRCs. It consists of sci- entists in the academic, industrial, and national laboratory communities. SUMMARY Catalysis research at DOE has its roots in the Chemical Energy Pro- gram, which existed in CSGB from 1977 to 1999. Today, the Catalysis Science Program essentially maintains the mission of the Chemical Energy Program but has been refined to focus on basic research to understand the chemical aspects of catalysis, both heterogeneous and homogeneous; the chemistry of fossil re- sources; and the chemistry of the molecules used to create advanced materials.F13 F In 2007, the Catalysis Science Program budget was approximately $38 million, up from $24 million in 2001 (Figure 2-4). The increase was due to funding from Catalysis Science Initiative in 2003 and the HFI in 2005 and 2007.F14 F The Catalysis Science Program is the largest federal supporter of fun- damental research in heterogeneous and homogenous catalysis in the United States and has sponsored research activities through more than 1,000 research grants in universities and national laboratories since FY 1999; the current aver- age funding is $235,000 per year for three years.F15 To support individual- F investigator and small-group research grants, the Catalysis Science Program conducts workshops. BES is planning to fund EFRCs, which will probably in- clude increased support for catalysis research. 13 Chemical Sciences Research Programs. Department of Energy Office of Science. http://www.science.doe.gov/bes/chm/Programs/programs.html. Accessed February 2, 2009. 14 Funds for the Catalysis Science Initiative were made available through the restructuring of existing BES budgets and funds; funds for the HFI were newly appropriated funds that were pro- vided in addition to the existing BES budget. 15 However, the average grant size for universities was approximately $140,000 per year, whereas the average grant size for national laboratories was approximately $700,000 per year.

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30 CATALYSIS FOR ENERGY